2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid

C19H18N2O6 — CID 23571230

IUPAC2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NOCC(=O)O)cc1
InChIInChI=1S/C19H18N2O6/c1-26-15-9-7-13(8-10-15)11-16(19(25)21-27-12-17(22)23)20-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b16-11+
InChIKeyZGELIRKJXWIZDU-LFIBNONCSA-N
MW370.36 g/mol
LogP1.60
Rot. Bonds8

About 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid

2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid (PubChem CID 23571230) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid
PubChem CID23571230
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NOCC(=O)O)cc1
InChIInChI=1S/C19H18N2O6/c1-26-15-9-7-13(8-10-15)11-16(19(25)21-27-12-17(22)23)20-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b16-11+
InChIKeyZGELIRKJXWIZDU-LFIBNONCSA-N
XLogP1.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137
N-[(Z)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2189607
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid?
The IUPAC name of 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid (CID 23571230) is 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NOCC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid?
The InChIKey is ZGELIRKJXWIZDU-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-26-15-9-7-13(8-10-15)11-16(19(25)21-27-12-17(22)23)20-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b16-11+.
What are the key properties of 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid?
2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid has a molecular weight of 370.36 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]oxyacetic acid is sourced from PubChem (CID 23571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).