3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid

C26H25NO6 — CID 70492231

IUPAC3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid
SMILESC=CCOc1ccc(CNC(=O)c2c(C(=O)O)cccc2-c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H25NO6/c1-4-12-33-19-10-8-17(9-11-19)16-27-25(28)24-22(6-5-7-23(24)26(29)30)18-13-20(31-2)15-21(14-18)32-3/h4-11,13-15H,1,12,16H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyLZIKLDJYTLJQTR-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.56
Rot. Bonds10

About 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid

3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid (PubChem CID 70492231) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid
PubChem CID70492231
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid
SMILESC=CCOc1ccc(CNC(=O)c2c(C(=O)O)cccc2-c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H25NO6/c1-4-12-33-19-10-8-17(9-11-19)16-27-25(28)24-22(6-5-7-23(24)26(29)30)18-13-20(31-2)15-21(14-18)32-3/h4-11,13-15H,1,12,16H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyLZIKLDJYTLJQTR-UHFFFAOYSA-N
XLogP4.56
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid
CID 131743681
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-methylpyridine-3-carboxamide
CID 174823874
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
N-benzyl-2-[(4-prop-2-enoxybenzoyl)amino]benzamide
CID 4945203
2-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 112836023
N-methoxy-1-(4-prop-2-enoxyphenyl)methanamine
CID 82706596
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
2-prop-2-enoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30829879
2-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46586786
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid (CID 70492231) is 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid is C=CCOc1ccc(CNC(=O)c2c(C(=O)O)cccc2-c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid?
The InChIKey is LZIKLDJYTLJQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-4-12-33-19-10-8-17(9-11-19)16-27-25(28)24-22(6-5-7-23(24)26(29)30)18-13-20(31-2)15-21(14-18)32-3/h4-11,13-15H,1,12,16H2,2-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid?
3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 70492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).