2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid

C31H33NO4 — CID 155697250

IUPAC2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc1)C2
InChIInChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-13-26(14-10-24)36-25-11-7-23(8-12-25)29(33)32-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyPSRSSXURPBPHOP-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.53
Rot. Bonds6

About 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid

2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid (PubChem CID 155697250) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
PubChem CID155697250
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc1)C2
InChIInChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-13-26(14-10-24)36-25-11-7-23(8-12-25)29(33)32-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyPSRSSXURPBPHOP-UHFFFAOYSA-N
XLogP7.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-(4-Methoxybenzamido)benzoic acid
CID 721421
2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
2-[3-[4-(2-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11595935
2-[3-[4-(4-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11617732
2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
(3-Phenoxybenzoylamino)benzoic acid deriv., 24l
CID 11166601
(3-Phenoxybenzoylamino)benzoic acid deriv., 24j
CID 11201791
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
(3-Phenoxybenzoylamino)benzoic acid deriv., 24g
CID 11418865
3-Benzyl-4-(3-(cyclohexylmethyl)-4-methoxybenzamido)benzoic acid
CID 42628633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid (CID 155697250) is 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid is CC1CC2CC(C1)CC(C)(c1ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc1)C2.
What is the InChIKey of 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid?
The InChIKey is PSRSSXURPBPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-13-26(14-10-24)36-25-11-7-23(8-12-25)29(33)32-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid?
2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 155697250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).