6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one

C17H13Cl3N2O3 — CID 42942844

IUPAC6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O3/c18-10-1-3-13(4-2-10)25-8-12(23)7-22-9-21-16-14(17(22)24)5-11(19)6-15(16)20/h1-6,9,12,23H,7-8H2
InChIKeyLMICDQCPULRMBY-UHFFFAOYSA-N
MW399.66 g/mol
LogP3.80
Rot. Bonds5

About 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one

6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one (PubChem CID 42942844) has the molecular formula C17H13Cl3N2O3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one
PubChem CID42942844
Molecular FormulaC17H13Cl3N2O3
Molecular Weight399.66 g/mol
Exact Mass398.00
IUPAC Name6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O3/c18-10-1-3-13(4-2-10)25-8-12(23)7-22-9-21-16-14(17(22)24)5-11(19)6-15(16)20/h1-6,9,12,23H,7-8H2
InChIKeyLMICDQCPULRMBY-UHFFFAOYSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]quinazolin-4-one
CID 42888318
4-[3-(7-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzonitrile
CID 17464254
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
propan-2-yl 2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetate
CID 7628751
3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-4-one
CID 31076436
6,8-dichloro-3-[2-(3,4-difluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 7628697
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 41176342
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N,N-di(propan-2-yl)acetamide
CID 18195110
7-chloro-3-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 40895606
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one (CID 42942844) is 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2ncn1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one?
The InChIKey is LMICDQCPULRMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O3/c18-10-1-3-13(4-2-10)25-8-12(23)7-22-9-21-16-14(17(22)24)5-11(19)6-15(16)20/h1-6,9,12,23H,7-8H2.
What are the key properties of 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one?
6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one has a molecular weight of 399.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[3-(4-chlorophenoxy)-2-hydroxypropyl]quinazolin-4-one is sourced from PubChem (CID 42942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).