(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one

C35H27BrCl2N2O3 — CID 126351888

IUPAC(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C35H27BrCl2N2O3/c1-42-32-19-25(18-29(36)33(32)43-22-24-16-17-26(37)20-30(24)38)34-39(21-23-10-4-2-5-11-23)31-15-9-8-14-28(31)35(41)40(34)27-12-6-3-7-13-27/h2-20,34H,21-22H2,1H3/t34-/m1/s1
InChIKeyMVQHECIIFCBDNW-UUWRZZSWSA-N
MW674.42 g/mol
LogP9.71
Rot. Bonds8

About (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one

(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one (PubChem CID 126351888) has the molecular formula C35H27BrCl2N2O3 and a molecular weight of 674.42 g/mol. Its IUPAC name is (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one
PubChem CID126351888
Molecular FormulaC35H27BrCl2N2O3
Molecular Weight674.42 g/mol
Exact Mass672.06
IUPAC Name(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C35H27BrCl2N2O3/c1-42-32-19-25(18-29(36)33(32)43-22-24-16-17-26(37)20-30(24)38)34-39(21-23-10-4-2-5-11-23)31-15-9-8-14-28(31)35(41)40(34)27-12-6-3-7-13-27/h2-20,34H,21-22H2,1H3/t34-/m1/s1
InChIKeyMVQHECIIFCBDNW-UUWRZZSWSA-N
XLogP9.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.42
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50873479
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825168
9-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825224
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one (CID 126351888) is (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one is COc1cc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one?
The InChIKey is MVQHECIIFCBDNW-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H27BrCl2N2O3/c1-42-32-19-25(18-29(36)33(32)43-22-24-16-17-26(37)20-30(24)38)34-39(21-23-10-4-2-5-11-23)31-15-9-8-14-28(31)35(41)40(34)27-12-6-3-7-13-27/h2-20,34H,21-22H2,1H3/t34-/m1/s1.
What are the key properties of (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one?
(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one has a molecular weight of 674.42 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 126351888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).