(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one

C31H29BrN2O2 — CID 124529838

IUPAC(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C31H29BrN2O2/c1-2-3-6-22-11-17-26(18-12-22)34-30(33-29-8-5-4-7-28(29)31(34)35)24-13-19-27(20-14-24)36-21-23-9-15-25(32)16-10-23/h4-5,7-20,30,33H,2-3,6,21H2,1H3/t30-/m1/s1
InChIKeyGRIHCQUAAQXJHE-SSEXGKCCSA-N
MW541.49 g/mol
LogP8.14
Rot. Bonds8

About (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one

(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 124529838) has the molecular formula C31H29BrN2O2 and a molecular weight of 541.49 g/mol. Its IUPAC name is (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID124529838
Molecular FormulaC31H29BrN2O2
Molecular Weight541.49 g/mol
Exact Mass540.14
IUPAC Name(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C31H29BrN2O2/c1-2-3-6-22-11-17-26(18-12-22)34-30(33-29-8-5-4-7-28(29)31(34)35)24-13-19-27(20-14-24)36-21-23-9-15-25(32)16-10-23/h4-5,7-20,30,33H,2-3,6,21H2,1H3/t30-/m1/s1
InChIKeyGRIHCQUAAQXJHE-SSEXGKCCSA-N
XLogP8.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

3-(4-butylphenyl)-2-naphthalen-2-yl-1,2-dihydroquinazolin-4-one
CID 176687398
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
CID 176687506
2-phenyl-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687508
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469
2-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2901716
2-(4-chlorophenyl)-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687571
3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
3-(4-butylphenyl)-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687363
(2R)-3-(4-butylphenyl)-2-(2-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 2253283
2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3122130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one (CID 124529838) is (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one is CCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is GRIHCQUAAQXJHE-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H29BrN2O2/c1-2-3-6-22-11-17-26(18-12-22)34-30(33-29-8-5-4-7-28(29)31(34)35)24-13-19-27(20-14-24)36-21-23-9-15-25(32)16-10-23/h4-5,7-20,30,33H,2-3,6,21H2,1H3/t30-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 541.49 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3-(4-butylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 124529838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).