(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide

C26H22ClN3O5 — CID 45105372

IUPAC(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C26H22ClN3O5/c1-33-21-14-17(15-22(34-2)24(21)35-3)25-28-20-11-7-5-9-18(20)26(32)30(25)29-23(31)13-12-16-8-4-6-10-19(16)27/h4-15H,1-3H3,(H,29,31)/b13-12+
InChIKeyLSCXBGQNPXSEQD-OUKQBFOZSA-N
MW491.93 g/mol
LogP4.53
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide (PubChem CID 45105372) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide
PubChem CID45105372
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C26H22ClN3O5/c1-33-21-14-17(15-22(34-2)24(21)35-3)25-28-20-11-7-5-9-18(20)26(32)30(25)29-23(31)13-12-16-8-4-6-10-19(16)27/h4-15H,1-3H3,(H,29,31)/b13-12+
InChIKeyLSCXBGQNPXSEQD-OUKQBFOZSA-N
XLogP4.53
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide (CID 45105372) is (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide is COc1cc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide?
The InChIKey is LSCXBGQNPXSEQD-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-33-21-14-17(15-22(34-2)24(21)35-3)25-28-20-11-7-5-9-18(20)26(32)30(25)29-23(31)13-12-16-8-4-6-10-19(16)27/h4-15H,1-3H3,(H,29,31)/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide has a molecular weight of 491.93 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]prop-2-enamide is sourced from PubChem (CID 45105372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).