2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid

C18H17NO5 — CID 5527

IUPAC2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=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)
InChIKeyNZHGWWWHIYHZNX-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.05
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 5527) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
PubChem CID5527
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=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)
InChIKeyNZHGWWWHIYHZNX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid (CID 5527) is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid is COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is NZHGWWWHIYHZNX-UHFFFAOYSA-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).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]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-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 5527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).