6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one

C16H13ClN2O3 — CID 156870486

IUPAC6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one
SMILESCOc1cccc(OCc2nc3ccc(Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C16H13ClN2O3/c1-21-11-3-2-4-12(8-11)22-9-15-18-14-6-5-10(17)7-13(14)16(20)19-15/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyYKEPTVIVTBPRRO-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.16
Rot. Bonds4

About 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one

6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one (PubChem CID 156870486) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one
PubChem CID156870486
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one
SMILESCOc1cccc(OCc2nc3ccc(Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C16H13ClN2O3/c1-21-11-3-2-4-12(8-11)22-9-15-18-14-6-5-10(17)7-13(14)16(20)19-15/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyYKEPTVIVTBPRRO-UHFFFAOYSA-N
XLogP3.16
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one (CID 156870486) is 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one is COc1cccc(OCc2nc3ccc(Cl)cc3c(=O)[nH]2)c1.
What is the InChIKey of 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one?
The InChIKey is YKEPTVIVTBPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-21-11-3-2-4-12(8-11)22-9-15-18-14-6-5-10(17)7-13(14)16(20)19-15/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one?
6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one has a molecular weight of 316.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 156870486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).