4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid

C18H17NO4 — CID 67079345

IUPAC4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
SMILESCOc1cccc(C=CC(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-23-16-4-2-3-13(11-16)7-10-17(20)19-12-14-5-8-15(9-6-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyBUUIMNICOFRMND-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.72
Rot. Bonds6

About 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid

4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid (PubChem CID 67079345) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
PubChem CID67079345
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
SMILESCOc1cccc(C=CC(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-23-16-4-2-3-13(11-16)7-10-17(20)19-12-14-5-8-15(9-6-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyBUUIMNICOFRMND-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid with MolForge

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108923387
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864061
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid (CID 67079345) is 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid is COc1cccc(C=CC(=O)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid?
The InChIKey is BUUIMNICOFRMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-16-4-2-3-13(11-16)7-10-17(20)19-12-14-5-8-15(9-6-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid?
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid is sourced from PubChem (CID 67079345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).