3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one

C28H22Br2N2O3 — CID 19576429

IUPAC3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(OCc2cccc(Br)c2)c(C2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)c1
InChIInChI=1S/C28H22Br2N2O3/c1-34-22-13-14-26(35-17-18-5-4-6-20(30)15-18)24(16-22)27-31-25-8-3-2-7-23(25)28(33)32(27)21-11-9-19(29)10-12-21/h2-16,27,31H,17H2,1H3
InChIKeyMZSCSHGRQQDFDK-UHFFFAOYSA-N
MW594.30 g/mol
LogP7.57
Rot. Bonds6

About 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one

3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 19576429) has the molecular formula C28H22Br2N2O3 and a molecular weight of 594.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one
PubChem CID19576429
Molecular FormulaC28H22Br2N2O3
Molecular Weight594.30 g/mol
Exact Mass592.00
IUPAC Name3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(OCc2cccc(Br)c2)c(C2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)c1
InChIInChI=1S/C28H22Br2N2O3/c1-34-22-13-14-26(35-17-18-5-4-6-20(30)15-18)24(16-22)27-31-25-8-3-2-7-23(25)28(33)32(27)21-11-9-19(29)10-12-21/h2-16,27,31H,17H2,1H3
InChIKeyMZSCSHGRQQDFDK-UHFFFAOYSA-N
XLogP7.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one (CID 19576429) is 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(OCc2cccc(Br)c2)c(C2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is MZSCSHGRQQDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N2O3/c1-34-22-13-14-26(35-17-18-5-4-6-20(30)15-18)24(16-22)27-31-25-8-3-2-7-23(25)28(33)32(27)21-11-9-19(29)10-12-21/h2-16,27,31H,17H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 594.30 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 19576429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).