1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid

C47H56O3 — CID 159113507

IUPAC1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
SMILESC=C(c1ccc(C)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H30.C23H26O3/c1-16-8-10-19(11-9-16)18(3)20-15-22-21(14-17(20)2)23(4,5)12-13-24(22,6)7;1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-20(24)16-6-8-17(9-7-16)21(25)26/h8-11,14-15H,3,12-13H2,1-2,4-7H3;5-10,13H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyKEUGAJPGGCUGSL-UHFFFAOYSA-N
MW668.96 g/mol
LogP11.87
Rot. Bonds6

About 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid

1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid (PubChem CID 159113507) has the molecular formula C47H56O3 and a molecular weight of 668.96 g/mol. Its IUPAC name is 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
PubChem CID159113507
Molecular FormulaC47H56O3
Molecular Weight668.96 g/mol
Exact Mass668.42
IUPAC Name1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
SMILESC=C(c1ccc(C)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H30.C23H26O3/c1-16-8-10-19(11-9-16)18(3)20-15-22-21(14-17(20)2)23(4,5)12-13-24(22,6)7;1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-20(24)16-6-8-17(9-7-16)21(25)26/h8-11,14-15H,3,12-13H2,1-2,4-7H3;5-10,13H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyKEUGAJPGGCUGSL-UHFFFAOYSA-N
XLogP11.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.96
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid with MolForge

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid
CID 161270562
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid
CID 158183292
6-bromo-1,1,4,4-tetramethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene
CID 69480296
5,5,8,8-tetramethyl-3-[1-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-ol
CID 69479943
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
1,5,5-trimethyl-3-[[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]methyl]imidazolidine-2,4-dione
CID 11408499

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid?
The IUPAC name of 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid (CID 159113507) is 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid.
What is the SMILES notation for 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid?
The canonical SMILES for 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid is C=C(c1ccc(C)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid?
The InChIKey is KEUGAJPGGCUGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30.C23H26O3/c1-16-8-10-19(11-9-16)18(3)20-15-22-21(14-17(20)2)23(4,5)12-13-24(22,6)7;1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-20(24)16-6-8-17(9-7-16)21(25)26/h8-11,14-15H,3,12-13H2,1-2,4-7H3;5-10,13H,11-12,14H2,1-4H3,(H,25,26).
What are the key properties of 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid?
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid has a molecular weight of 668.96 g/mol, XLogP of 11.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid is sourced from PubChem (CID 159113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).