[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate

C28H22N2O4 — CID 2897403

IUPAC[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H22N2O4/c1-19(31)34-25-15-11-20(12-16-25)17-26(30-27(32)22-8-3-2-4-9-22)28(33)29-24-14-13-21-7-5-6-10-23(21)18-24/h2-18H,1H3,(H,29,33)(H,30,32)
InChIKeyKRPLWUBJCMEYKU-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.17
Rot. Bonds6

About [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate

[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 2897403) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID2897403
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H22N2O4/c1-19(31)34-25-15-11-20(12-16-25)17-26(30-27(32)22-8-3-2-4-9-22)28(33)29-24-14-13-21-7-5-6-10-23(21)18-24/h2-18H,1H3,(H,29,33)(H,30,32)
InChIKeyKRPLWUBJCMEYKU-UHFFFAOYSA-N
XLogP5.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383600
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304765
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784021

Frequently Asked Questions

What is the IUPAC name of [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate (CID 2897403) is [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is KRPLWUBJCMEYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-19(31)34-25-15-11-20(12-16-25)17-26(30-27(32)22-8-3-2-4-9-22)28(33)29-24-14-13-21-7-5-6-10-23(21)18-24/h2-18H,1H3,(H,29,33)(H,30,32).
What are the key properties of [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 450.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 2897403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).