(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide

C23H24ClN3O4 — CID 135962133

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C23H24ClN3O4/c1-14(2)27(13-20-25-18-8-6-5-7-16(18)23(29)26-20)21(28)10-9-15-11-17(24)22(31-4)19(12-15)30-3/h5-12,14H,13H2,1-4H3,(H,25,26,29)/b10-9+
InChIKeyLDBAVDXBMJQFLP-MDZDMXLPSA-N
MW441.92 g/mol
LogP4.04
Rot. Bonds7

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 135962133) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
PubChem CID135962133
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C23H24ClN3O4/c1-14(2)27(13-20-25-18-8-6-5-7-16(18)23(29)26-20)21(28)10-9-15-11-17(24)22(31-4)19(12-15)30-3/h5-12,14H,13H2,1-4H3,(H,25,26,29)/b10-9+
InChIKeyLDBAVDXBMJQFLP-MDZDMXLPSA-N
XLogP4.04
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135877019
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135971136
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135722278
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135928726
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136869754
2-(4-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962144
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 135616579
(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135932314
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide (CID 135962133) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is LDBAVDXBMJQFLP-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(2)27(13-20-25-18-8-6-5-7-16(18)23(29)26-20)21(28)10-9-15-11-17(24)22(31-4)19(12-15)30-3/h5-12,14H,13H2,1-4H3,(H,25,26,29)/b10-9+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 441.92 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 135962133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).