(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide

C20H17Cl2N3O2 — CID 136869743

IUPAC(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c1-2-25(19(26)10-5-13-3-6-14(21)7-4-13)12-18-23-17-11-15(22)8-9-16(17)20(27)24-18/h3-11H,2,12H2,1H3,(H,23,24,27)/b10-5+
InChIKeyCSBMTMIXEYAUOD-BJMVGYQFSA-N
MW402.28 g/mol
LogP4.29
Rot. Bonds5

About (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide (PubChem CID 136869743) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
PubChem CID136869743
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c1-2-25(19(26)10-5-13-3-6-14(21)7-4-13)12-18-23-17-11-15(22)8-9-16(17)20(27)24-18/h3-11H,2,12H2,1H3,(H,23,24,27)/b10-5+
InChIKeyCSBMTMIXEYAUOD-BJMVGYQFSA-N
XLogP4.29
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide (CID 136869743) is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide?
The InChIKey is CSBMTMIXEYAUOD-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-2-25(19(26)10-5-13-3-6-14(21)7-4-13)12-18-23-17-11-15(22)8-9-16(17)20(27)24-18/h3-11H,2,12H2,1H3,(H,23,24,27)/b10-5+.
What are the key properties of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide?
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide has a molecular weight of 402.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 136869743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).