2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid

C24H21NO4 — CID 5170533

IUPAC2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid
SMILESC=CCN(C(=O)c1cccc(-c2ccc(OC)cc2)c1)c1ccccc1C(=O)O
InChIInChI=1S/C24H21NO4/c1-3-15-25(22-10-5-4-9-21(22)24(27)28)23(26)19-8-6-7-18(16-19)17-11-13-20(29-2)14-12-17/h3-14,16H,1,15H2,2H3,(H,27,28)
InChIKeyGUGOBTOGUUSXIK-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.89
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid

2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid (PubChem CID 5170533) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid
PubChem CID5170533
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid
SMILESC=CCN(C(=O)c1cccc(-c2ccc(OC)cc2)c1)c1ccccc1C(=O)O
InChIInChI=1S/C24H21NO4/c1-3-15-25(22-10-5-4-9-21(22)24(27)28)23(26)19-8-6-7-18(16-19)17-11-13-20(29-2)14-12-17/h3-14,16H,1,15H2,2H3,(H,27,28)
InChIKeyGUGOBTOGUUSXIK-UHFFFAOYSA-N
XLogP4.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)-methylsulfamoyl]-N-phenyl-N-prop-2-enylbenzamide
CID 43052353
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-prop-2-enylbenzamide
CID 4044271
2-ethenyl-5-(4-methoxyphenyl)benzoic acid
CID 91479677
3-methyl-N-phenyl-N-prop-2-enylbenzamide
CID 78794859
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
1-[3-(4-methoxyphenyl)phenyl]-2-(triphenyl-lambda5-phosphanylidene)ethanone
CID 11027319
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 3298434
3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid
CID 22496328
2-(4-methoxyphenyl)imino-2-phenyl-N,N-bis(prop-2-enyl)acetamide
CID 122363330
3-(4-carbamoylphenyl)-N-hydroxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 87467946

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid?
The IUPAC name of 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid (CID 5170533) is 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid is C=CCN(C(=O)c1cccc(-c2ccc(OC)cc2)c1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid?
The InChIKey is GUGOBTOGUUSXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-3-15-25(22-10-5-4-9-21(22)24(27)28)23(26)19-8-6-7-18(16-19)17-11-13-20(29-2)14-12-17/h3-14,16H,1,15H2,2H3,(H,27,28).
What are the key properties of 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid?
2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid is sourced from PubChem (CID 5170533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).