3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one

C28H27ClN2O5 — CID 90127502

IUPAC3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
SMILESC=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc2ncn(CCCl)c(=O)c12
InChIInChI=1S/C28H27ClN2O5/c1-4-23-26-24(30-18-31(14-13-29)28(26)32)15-25(35-16-19-5-9-21(33-2)10-6-19)27(23)36-17-20-7-11-22(34-3)12-8-20/h4-12,15,18H,1,13-14,16-17H2,2-3H3
InChIKeyZILMJPKAXMCCRY-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.45
Rot. Bonds11

About 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one

3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one (PubChem CID 90127502) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
PubChem CID90127502
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Name3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
SMILESC=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc2ncn(CCCl)c(=O)c12
InChIInChI=1S/C28H27ClN2O5/c1-4-23-26-24(30-18-31(14-13-29)28(26)32)15-25(35-16-19-5-9-21(33-2)10-6-19)27(23)36-17-20-7-11-22(34-3)12-8-20/h4-12,15,18H,1,13-14,16-17H2,2-3H3
InChIKeyZILMJPKAXMCCRY-UHFFFAOYSA-N
XLogP5.45
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one?
The IUPAC name of 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one (CID 90127502) is 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one is C=Cc1c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)cc2ncn(CCCl)c(=O)c12.
What is the InChIKey of 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one?
The InChIKey is ZILMJPKAXMCCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-4-23-26-24(30-18-31(14-13-29)28(26)32)15-25(35-16-19-5-9-21(33-2)10-6-19)27(23)36-17-20-7-11-22(34-3)12-8-20/h4-12,15,18H,1,13-14,16-17H2,2-3H3.
What are the key properties of 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one?
3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one has a molecular weight of 506.99 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one is sourced from PubChem (CID 90127502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).