N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide

C36H29ClN4O5 — CID 126134482

IUPACN-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
SMILESO=C(COc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C36H29ClN4O5/c37-31-13-7-8-14-32(31)38-34(42)24-46-29-18-15-27(16-19-29)35-39(22-25-9-3-1-4-10-25)33-20-17-28(41(44)45)21-30(33)36(43)40(35)23-26-11-5-2-6-12-26/h1-21,35H,22-24H2,(H,38,42)/t35-/m0/s1
InChIKeyRSYGUJODTBOVCL-DHUJRADRSA-N
MW633.10 g/mol
LogP7.63
Rot. Bonds10

About N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide (PubChem CID 126134482) has the molecular formula C36H29ClN4O5 and a molecular weight of 633.10 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
PubChem CID126134482
Molecular FormulaC36H29ClN4O5
Molecular Weight633.10 g/mol
Exact Mass632.18
IUPAC NameN-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
SMILESO=C(COc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C36H29ClN4O5/c37-31-13-7-8-14-32(31)38-34(42)24-46-29-18-15-27(16-19-29)35-39(22-25-9-3-1-4-10-25)33-20-17-28(41(44)45)21-30(33)36(43)40(35)23-26-11-5-2-6-12-26/h1-21,35H,22-24H2,(H,38,42)/t35-/m0/s1
InChIKeyRSYGUJODTBOVCL-DHUJRADRSA-N
XLogP7.63
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126128838
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
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CID 126270848
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
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2-(4-chloro-3-methylphenoxy)-N-(2-chloro-4-nitrophenyl)acetamide
CID 23770306
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CID 7816683
2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide
CID 55622502
N-(2-chlorophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide (CID 126134482) is N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide is O=C(COc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide?
The InChIKey is RSYGUJODTBOVCL-DHUJRADRSA-N. The full InChI is InChI=1S/C36H29ClN4O5/c37-31-13-7-8-14-32(31)38-34(42)24-46-29-18-15-27(16-19-29)35-39(22-25-9-3-1-4-10-25)33-20-17-28(41(44)45)21-30(33)36(43)40(35)23-26-11-5-2-6-12-26/h1-21,35H,22-24H2,(H,38,42)/t35-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide?
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 633.10 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 126134482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).