2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid

C24H29NO4 — CID 71819718

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)
InChIKeyICLINNCKFPTXOX-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.74
Rot. Bonds6

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid (PubChem CID 71819718) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid
PubChem CID71819718
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)
InChIKeyICLINNCKFPTXOX-UHFFFAOYSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dictyoquinazol A
CID 637050
2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
(3-Phenoxybenzoylamino)benzoic acid deriv., 24j
CID 11201791
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 23h
CID 11429967
2-{[4-(3,5-Dimethylpiperidin-1-YL)-3-phenoxybenzoyl]amino}benzoic acid
CID 11775122
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-[2-(Trifluoromethyl)phenoxy]benzoic Acid
CID 71563397
5-{4-[(4-Methoxybenzoyl)amino]phenoxy}-2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}benzoic Acid
CID 71748679
2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
CID 91970407
4,5-Difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970415
5-Fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
CID 91970416

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid (CID 71819718) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The InChIKey is ICLINNCKFPTXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid has a molecular weight of 395.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenoxybenzoic acid is sourced from PubChem (CID 71819718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).