3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one

C27H22ClN3O3 — CID 6737767

IUPAC3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccccn1
InChIInChI=1S/C27H22ClN3O3/c1-33-24-14-9-18(16-19(24)17-34-25-8-4-5-15-29-25)26-30-23-7-3-2-6-22(23)27(32)31(26)21-12-10-20(28)11-13-21/h2-16,26,30H,17H2,1H3
InChIKeyNRVPBRGHQQVMRV-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.09
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one

3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 6737767) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID6737767
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccccn1
InChIInChI=1S/C27H22ClN3O3/c1-33-24-14-9-18(16-19(24)17-34-25-8-4-5-15-29-25)26-30-23-7-3-2-6-22(23)27(32)31(26)21-12-10-20(28)11-13-21/h2-16,26,30H,17H2,1H3
InChIKeyNRVPBRGHQQVMRV-UHFFFAOYSA-N
XLogP6.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 6737767) is 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccccn1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is NRVPBRGHQQVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-33-24-14-9-18(16-19(24)17-34-25-8-4-5-15-29-25)26-30-23-7-3-2-6-22(23)27(32)31(26)21-12-10-20(28)11-13-21/h2-16,26,30H,17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 471.94 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 6737767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).