(E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid

C141H167N5O13 — CID 164971462

About (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid

(E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid (PubChem CID 164971462) has the molecular formula C141H167N5O13 and a molecular weight of 2139.91 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid
• PubChem CID: 164971462
• Molecular Formula: C141H167N5O13
• Molecular Weight: 2139.91 g/mol
• Exact Mass: 2138.26
• IUPAC Name: (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid
• SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.C=C(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ncc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1ccc(/C=C/C(=O)O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H30O2.C24H29NO2.C24H28O2.C23H28N2O2.C23H26O3.C22H26N2O2/c1-16-7-8-18(9-10-23(26)27)14-19(16)20-15-22-21(13-17(20)2)24(3,4)11-12-25(22,5)6;1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-14-10-17-18(22(4,5)7-6-21(17,2)3)11-16(14)23(8-9-23)20-24-12-15(13-25-20)19(26)27;1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26;1-13-9-17-18(22(5,6)8-7-21(17,3)4)10-16(13)14(2)19-23-11-15(12-24-19)20(25)26/h7-10,13-15H,11-12H2,1-6H3,(H,26,27);6-7,12-14H,8-11H2,1-5H3,(H,26,27);7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);10-13H,6-9H2,1-5H3,(H,26,27);6-9,12-13H,10-11H2,1-5H3,(H,25,26);9-12H,2,7-8H2,1,3-6H3,(H,25,26)/b10-9+
• InChIKey: DEHKDCDDPDQBFJ-DYBGSUCNSA-N
• XLogP: 33.12
• TPSA: 305.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.91
LogP ≤ 5	33.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid?

The IUPAC name of (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid (CID 164971462) is (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.C=C(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ncc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1ccc(/C=C/C(=O)O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid?

The InChIKey is DEHKDCDDPDQBFJ-DYBGSUCNSA-N. The full InChI is InChI=1S/C25H30O2.C24H29NO2.C24H28O2.C23H28N2O2.C23H26O3.C22H26N2O2/c1-16-7-8-18(9-10-23(26)27)14-19(16)20-15-22-21(13-17(20)2)24(3,4)11-12-25(22,5)6;1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-14-10-17-18(22(4,5)7-6-21(17,2)3)11-16(14)23(8-9-23)20-24-12-15(13-25-20)19(26)27;1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26;1-13-9-17-18(22(5,6)8-7-21(17,3)4)10-16(13)14(2)19-23-11-15(12-24-19)20(25)26/h7-10,13-15H,11-12H2,1-6H3,(H,26,27);6-7,12-14H,8-11H2,1-5H3,(H,26,27);7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);10-13H,6-9H2,1-5H3,(H,26,27);6-9,12-13H,10-11H2,1-5H3,(H,25,26);9-12H,2,7-8H2,1,3-6H3,(H,25,26)/b10-9+;;;;;.

What are the key properties of (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid?

(E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid has a molecular weight of 2139.91 g/mol, XLogP of 33.12, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyrimidine-5-carboxylic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 164971462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).