(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C25H20N2O3 — CID 108745072

IUPAC(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc(Nc2ccccc2NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N2O3/c1-17-10-13-19(14-11-17)26-21-7-3-4-8-22(21)27-24(28)15-12-18-16-30-23-9-5-2-6-20(23)25(18)29/h2-16,26H,1H3,(H,27,28)/b15-12+
InChIKeyVASKOBRFJHQUSQ-NTCAYCPXSA-N
MW396.45 g/mol
LogP5.50
Rot. Bonds5

About (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108745072) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108745072
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc(Nc2ccccc2NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N2O3/c1-17-10-13-19(14-11-17)26-21-7-3-4-8-22(21)27-24(28)15-12-18-16-30-23-9-5-2-6-20(23)25(18)29/h2-16,26H,1H3,(H,27,28)/b15-12+
InChIKeyVASKOBRFJHQUSQ-NTCAYCPXSA-N
XLogP5.50
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.50
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 (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108745072) is (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is Cc1ccc(Nc2ccccc2NC(=O)/C=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is VASKOBRFJHQUSQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-10-13-19(14-11-17)26-21-7-3-4-8-22(21)27-24(28)15-12-18-16-30-23-9-5-2-6-20(23)25(18)29/h2-16,26H,1H3,(H,27,28)/b15-12+.
What are the key properties of (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108745072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).