(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one

C36H30ClN3O5 — CID 126120720

IUPAC(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C36H30ClN3O5/c1-44-34-20-28(14-19-33(34)45-24-27-12-15-29(37)16-13-27)35-38(22-25-8-4-2-5-9-25)32-18-17-30(40(42)43)21-31(32)36(41)39(35)23-26-10-6-3-7-11-26/h2-21,35H,22-24H2,1H3/t35-/m0/s1
InChIKeyHKKFFOHRBVDIFQ-DHUJRADRSA-N
MW620.11 g/mol
LogP8.20
Rot. Bonds10

About (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one

(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one (PubChem CID 126120720) has the molecular formula C36H30ClN3O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
PubChem CID126120720
Molecular FormulaC36H30ClN3O5
Molecular Weight620.11 g/mol
Exact Mass619.19
IUPAC Name(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C36H30ClN3O5/c1-44-34-20-28(14-19-33(34)45-24-27-12-15-29(37)16-13-27)35-38(22-25-8-4-2-5-9-25)32-18-17-30(40(42)43)21-31(32)36(41)39(35)23-26-10-6-3-7-11-26/h2-21,35H,22-24H2,1H3/t35-/m0/s1
InChIKeyHKKFFOHRBVDIFQ-DHUJRADRSA-N
XLogP8.20
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.11
LogP ≤ 58.20
H-Bond Donors ≤ 50
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

(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126128838
2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
CID 1313653
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261

Frequently Asked Questions

What is the IUPAC name of (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?
The IUPAC name of (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one (CID 126120720) is (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one is COc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?
The InChIKey is HKKFFOHRBVDIFQ-DHUJRADRSA-N. The full InChI is InChI=1S/C36H30ClN3O5/c1-44-34-20-28(14-19-33(34)45-24-27-12-15-29(37)16-13-27)35-38(22-25-8-4-2-5-9-25)32-18-17-30(40(42)43)21-31(32)36(41)39(35)23-26-10-6-3-7-11-26/h2-21,35H,22-24H2,1H3/t35-/m0/s1.
What are the key properties of (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one has a molecular weight of 620.11 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one is sourced from PubChem (CID 126120720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).