4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid

C23H25NO5 — CID 118562079

IUPAC4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(CC2=C(C(=O)NCc3ccc(C(=O)O)cc3)CCC2)cc(OC)c1
InChIInChI=1S/C23H25NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIOMFLMSXWAVEPU-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.74
Rot. Bonds8

About 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 118562079) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
PubChem CID118562079
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(CC2=C(C(=O)NCc3ccc(C(=O)O)cc3)CCC2)cc(OC)c1
InChIInChI=1S/C23H25NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIOMFLMSXWAVEPU-UHFFFAOYSA-N
XLogP3.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(3-methoxy-5-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]cyclohexene-1-carboxamide
CID 129303097
4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
CID 118562065
N-[(4-methoxyphenyl)methyl]-2-prop-2-enylcyclohexene-1-carboxamide
CID 162417748
2-[(2-methoxy-5-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]cyclohexene-1-carboxamide
CID 129303069
4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688527
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 118562102
methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
CID 118562101
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713
2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
CID 146004393

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid (CID 118562079) is 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid is COc1cc(CC2=C(C(=O)NCc3ccc(C(=O)O)cc3)CCC2)cc(OC)c1.
What is the InChIKey of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IOMFLMSXWAVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118562079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).