2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C26H23ClN2O5 — CID 135991458

IUPAC2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3ccc(OC)c(OCc4ccccc4)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C26H23ClN2O5/c1-31-21-10-9-17(12-24(21)34-15-16-7-5-4-6-8-16)11-19(27)25-28-20-14-23(33-3)22(32-2)13-18(20)26(30)29-25/h4-14H,15H2,1-3H3,(H,28,29,30)/b19-11-
InChIKeyAYTFYYMBDXRCMU-ODLFYWEKSA-N
MW478.93 g/mol
LogP5.26
Rot. Bonds8

About 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135991458) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135991458
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3ccc(OC)c(OCc4ccccc4)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C26H23ClN2O5/c1-31-21-10-9-17(12-24(21)34-15-16-7-5-4-6-8-16)11-19(27)25-28-20-14-23(33-3)22(32-2)13-18(20)26(30)29-25/h4-14H,15H2,1-3H3,(H,28,29,30)/b19-11-
InChIKeyAYTFYYMBDXRCMU-ODLFYWEKSA-N
XLogP5.26
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135991458) is 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(/C(Cl)=C/c3ccc(OC)c(OCc4ccccc4)c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is AYTFYYMBDXRCMU-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-31-21-10-9-17(12-24(21)34-15-16-7-5-4-6-8-16)11-19(27)25-28-20-14-23(33-3)22(32-2)13-18(20)26(30)29-25/h4-14H,15H2,1-3H3,(H,28,29,30)/b19-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 478.93 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135991458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).