4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid

C24H27FO4 — CID 143004648

IUPAC4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
SMILESCCOc1cc2c(c(F)c1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27FO4/c1-6-29-17-13-16-19(24(4,5)12-11-23(16,2)3)20(25)18(17)21(26)14-7-9-15(10-8-14)22(27)28/h7-10,13H,6,11-12H2,1-5H3,(H,27,28)
InChIKeyPLNDNIBBTRDFMI-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.50
Rot. Bonds5

About 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid

4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid (PubChem CID 143004648) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
PubChem CID143004648
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
SMILESCCOc1cc2c(c(F)c1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27FO4/c1-6-29-17-13-16-19(24(4,5)12-11-23(16,2)3)20(25)18(17)21(26)14-7-9-15(10-8-14)22(27)28/h7-10,13H,6,11-12H2,1-5H3,(H,27,28)
InChIKeyPLNDNIBBTRDFMI-UHFFFAOYSA-N
XLogP5.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441
4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
CID 127024144
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
lithium;4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;methyl 4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;hydroxide
CID 163809023
4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 18990015
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004634
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
CID 143004657
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 11751309

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The IUPAC name of 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid (CID 143004648) is 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The canonical SMILES for 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid is CCOc1cc2c(c(F)c1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The InChIKey is PLNDNIBBTRDFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c1-6-29-17-13-16-19(24(4,5)12-11-23(16,2)3)20(25)18(17)21(26)14-7-9-15(10-8-14)22(27)28/h7-10,13H,6,11-12H2,1-5H3,(H,27,28).
What are the key properties of 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid has a molecular weight of 398.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid is sourced from PubChem (CID 143004648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).