3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C29H31NO5 — CID 59111564

IUPAC3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)Cc1ccc(Oc2ccc(O[C@@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H31NO5/c1-19-6-3-4-9-26(19)35-24-16-14-23(15-17-24)34-22-12-10-21(11-13-22)18-27(31)30-28-20(2)7-5-8-25(28)29(32)33/h5,7-8,10-17,19,26H,3-4,6,9,18H2,1-2H3,(H,30,31)(H,32,33)/t19-,26-/m1/s1
InChIKeyZJXIZPVIBITAQO-NIYFSFCBSA-N
MW473.57 g/mol
LogP6.62
Rot. Bonds8

About 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 59111564) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID59111564
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)Cc1ccc(Oc2ccc(O[C@@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H31NO5/c1-19-6-3-4-9-26(19)35-24-16-14-23(15-17-24)34-22-12-10-21(11-13-22)18-27(31)30-28-20(2)7-5-8-25(28)29(32)33/h5,7-8,10-17,19,26H,3-4,6,9,18H2,1-2H3,(H,30,31)(H,32,33)/t19-,26-/m1/s1
InChIKeyZJXIZPVIBITAQO-NIYFSFCBSA-N
XLogP6.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid
CID 20602486
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111594
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63858814
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 59111564) is 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)Cc1ccc(Oc2ccc(O[C@@H]3CCCC[C@H]3C)cc2)cc1.
What is the InChIKey of 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is ZJXIZPVIBITAQO-NIYFSFCBSA-N. The full InChI is InChI=1S/C29H31NO5/c1-19-6-3-4-9-26(19)35-24-16-14-23(15-17-24)34-22-12-10-21(11-13-22)18-27(31)30-28-20(2)7-5-8-25(28)29(32)33/h5,7-8,10-17,19,26H,3-4,6,9,18H2,1-2H3,(H,30,31)(H,32,33)/t19-,26-/m1/s1.
What are the key properties of 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 473.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).