4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide

C31H26ClN3O4 — CID 153408409

IUPAC4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
SMILESO=C(NOCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H26ClN3O4/c32-26-15-16-27-28(19-26)35(31(38)34(30(27)37)18-17-22-7-3-1-4-8-22)20-23-11-13-25(14-12-23)29(36)33-39-21-24-9-5-2-6-10-24/h1-16,19H,17-18,20-21H2,(H,33,36)
InChIKeyVGPLKPRABBGWCH-UHFFFAOYSA-N
MW540.02 g/mol
LogP4.97
Rot. Bonds9

About 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide

4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide (PubChem CID 153408409) has the molecular formula C31H26ClN3O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
PubChem CID153408409
Molecular FormulaC31H26ClN3O4
Molecular Weight540.02 g/mol
Exact Mass539.16
IUPAC Name4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
SMILESO=C(NOCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H26ClN3O4/c32-26-15-16-27-28(19-26)35(31(38)34(30(27)37)18-17-22-7-3-1-4-8-22)20-23-11-13-25(14-12-23)29(36)33-39-21-24-9-5-2-6-10-24/h1-16,19H,17-18,20-21H2,(H,33,36)
InChIKeyVGPLKPRABBGWCH-UHFFFAOYSA-N
XLogP4.97
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 150377119
4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 138377601
7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione
CID 163978298
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
CID 154629217
ethyl 4-[[7-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoate
CID 153408397
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 153408405
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151448807
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 175692404
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 175872732
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide?
The IUPAC name of 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide (CID 153408409) is 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide.
What is the SMILES notation for 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide?
The canonical SMILES for 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide is O=C(NOCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide?
The InChIKey is VGPLKPRABBGWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O4/c32-26-15-16-27-28(19-26)35(31(38)34(30(27)37)18-17-22-7-3-1-4-8-22)20-23-11-13-25(14-12-23)29(36)33-39-21-24-9-5-2-6-10-24/h1-16,19H,17-18,20-21H2,(H,33,36).
What are the key properties of 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide?
4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide has a molecular weight of 540.02 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 153408409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).