5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C32H36N2O6 — CID 71748679

IUPAC5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)
InChIKeyQTXXVFNPTKTUBW-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.01
Rot. Bonds9

About 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 71748679) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID71748679
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)
InChIKeyQTXXVFNPTKTUBW-UHFFFAOYSA-N
XLogP7.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 71748679) is 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is QTXXVFNPTKTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38).
What are the key properties of 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 544.65 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methoxybenzoyl)amino]phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 71748679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).