2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

C18H17NO5 — CID 5282230

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IUPAC2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyNZHGWWWHIYHZNX-CSKARUKUSA-N
MW327.34 g/mol
LogP3.05
Rot. Bonds6

About 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 5282230) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID5282230
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyNZHGWWWHIYHZNX-CSKARUKUSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anthranilic acid, N-(3-methoxyphenyl)-
CID 119702
2-[(4-Methoxyphenyl)amino]benzoic acid
CID 202918
Avenanthramide A
CID 5281157
Avenanthramide B
CID 10087955
2-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)benzoic acid
CID 6443019
2-(2-Methoxyphenylamino)benzoic acid
CID 202774
Avenanthramide C
CID 11723200
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490
Asengeprast
CID 23648966
2-(4-Methoxybenzamido)benzoic acid
CID 721421
Avenanthramide E
CID 10245047
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
CID 6325654

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 5282230) is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NZHGWWWHIYHZNX-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+.
What are the key properties of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5282230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).