(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine

C31H23ClN4O2 — CID 162645798

IUPAC(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine
SMILESClc1ccccc1COc1ccc(/C=C/C(/C=C/c2ccccn2)=N/Oc2ncnc3ccccc23)cc1
InChIInChI=1S/C31H23ClN4O2/c32-29-10-3-1-7-24(29)21-37-27-18-13-23(14-19-27)12-15-26(17-16-25-8-5-6-20-33-25)36-38-31-28-9-2-4-11-30(28)34-22-35-31/h1-20,22H,21H2/b15-12+,17-16+,36-26-
InChIKeyUXMTXJUFAXZHSO-KCPNNQGWSA-N
MW519.00 g/mol
LogP7.42
Rot. Bonds9

About (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine

(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine (PubChem CID 162645798) has the molecular formula C31H23ClN4O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine.

Molecular Properties

Compound Name(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine
PubChem CID162645798
Molecular FormulaC31H23ClN4O2
Molecular Weight519.00 g/mol
Exact Mass518.15
IUPAC Name(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine
SMILESClc1ccccc1COc1ccc(/C=C/C(/C=C/c2ccccn2)=N/Oc2ncnc3ccccc23)cc1
InChIInChI=1S/C31H23ClN4O2/c32-29-10-3-1-7-24(29)21-37-27-18-13-23(14-19-27)12-15-26(17-16-25-8-5-6-20-33-25)36-38-31-28-9-2-4-11-30(28)34-22-35-31/h1-20,22H,21H2/b15-12+,17-16+,36-26-
InChIKeyUXMTXJUFAXZHSO-KCPNNQGWSA-N
XLogP7.42
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine?
The IUPAC name of (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine (CID 162645798) is (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine.
What is the SMILES notation for (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine?
The canonical SMILES for (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine is Clc1ccccc1COc1ccc(/C=C/C(/C=C/c2ccccn2)=N/Oc2ncnc3ccccc23)cc1.
What is the InChIKey of (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine?
The InChIKey is UXMTXJUFAXZHSO-KCPNNQGWSA-N. The full InChI is InChI=1S/C31H23ClN4O2/c32-29-10-3-1-7-24(29)21-37-27-18-13-23(14-19-27)12-15-26(17-16-25-8-5-6-20-33-25)36-38-31-28-9-2-4-11-30(28)34-22-35-31/h1-20,22H,21H2/b15-12+,17-16+,36-26-.
What are the key properties of (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine?
(Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine has a molecular weight of 519.00 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1E,4E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-yl-N-quinazolin-4-yloxypenta-1,4-dien-3-imine is sourced from PubChem (CID 162645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).