3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid

C18H17NO4 — CID 108767692

IUPAC3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-23-16-8-5-13(6-9-16)7-10-17(20)19-12-14-3-2-4-15(11-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b10-7+
InChIKeyJFOXDGPLJIVHMT-JXMROGBWSA-N
MW311.34 g/mol
LogP2.72
Rot. Bonds6

About 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid

3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 108767692) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID108767692
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-23-16-8-5-13(6-9-16)7-10-17(20)19-12-14-3-2-4-15(11-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b10-7+
InChIKeyJFOXDGPLJIVHMT-JXMROGBWSA-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'}

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Related Compounds

3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767707
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 108767692) is 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid is COc1ccc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is JFOXDGPLJIVHMT-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-16-8-5-13(6-9-16)7-10-17(20)19-12-14-3-2-4-15(11-14)18(21)22/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b10-7+.
What are the key properties of 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]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 3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).