(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C20H16ClNO3 — CID 108792892

IUPAC(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1
InChIInChI=1S/C20H16ClNO3/c1-12-3-7-18-16(9-12)20(24)14(11-25-18)5-8-19(23)22-15-6-4-13(2)17(21)10-15/h3-11H,1-2H3,(H,22,23)/b8-5+
InChIKeyRPJVZGPVQSPQKE-VMPITWQZSA-N
MW353.81 g/mol
LogP4.72
Rot. Bonds3

About (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108792892) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108792892
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1
InChIInChI=1S/C20H16ClNO3/c1-12-3-7-18-16(9-12)20(24)14(11-25-18)5-8-19(23)22-15-6-4-13(2)17(21)10-15/h3-11H,1-2H3,(H,22,23)/b8-5+
InChIKeyRPJVZGPVQSPQKE-VMPITWQZSA-N
XLogP4.72
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108743714
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746325
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108792892) is (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1.
What is the InChIKey of (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is RPJVZGPVQSPQKE-VMPITWQZSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-12-3-7-18-16(9-12)20(24)14(11-25-18)5-8-19(23)22-15-6-4-13(2)17(21)10-15/h3-11H,1-2H3,(H,22,23)/b8-5+.
What are the key properties of (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 353.81 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108792892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).