4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid

C23H27NO2 — CID 91473877

IUPAC4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
SMILESCc1cc2c(cc1Nc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-14(2)18-10-11-23(4,5)20-12-15(3)21(13-19(18)20)24-17-8-6-16(7-9-17)22(25)26/h6-10,12-14,24H,11H2,1-5H3,(H,25,26)
InChIKeyWFECLQSIZFSZBY-UHFFFAOYSA-N
MW349.47 g/mol
LogP6.16
Rot. Bonds4

About 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid

4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid (PubChem CID 91473877) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
PubChem CID91473877
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
SMILESCc1cc2c(cc1Nc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-14(2)18-10-11-23(4,5)20-12-15(3)21(13-19(18)20)24-17-8-6-16(7-9-17)22(25)26/h6-10,12-14,24H,11H2,1-5H3,(H,25,26)
InChIKeyWFECLQSIZFSZBY-UHFFFAOYSA-N
XLogP6.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
CID 70083784
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 67551508
4-methyl-2-[(3,5,8,8-tetramethyl-7H-naphthalen-2-yl)amino]benzoic acid
CID 70166821
ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate
CID 91435862
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid
CID 22218306
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid (CID 91473877) is 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid is Cc1cc2c(cc1Nc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C.
What is the InChIKey of 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
The InChIKey is WFECLQSIZFSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14(2)18-10-11-23(4,5)20-12-15(3)21(13-19(18)20)24-17-8-6-16(7-9-17)22(25)26/h6-10,12-14,24H,11H2,1-5H3,(H,25,26).
What are the key properties of 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid?
4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid has a molecular weight of 349.47 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 91473877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).