(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C33H25Cl2N3O4 — CID 70686500

IUPAC(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\Oc2ccc(/C=N/Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C33H25Cl2N3O4/c1-40-30-14-5-22(17-31(30)41-2)18-32(33(39)23-6-8-24(34)9-7-23)42-26-11-3-21(4-12-26)20-37-38-28-15-16-36-29-19-25(35)10-13-27(28)29/h3-20H,1-2H3,(H,36,38)/b32-18-,37-20+
InChIKeyAAYYQVXFAVDPLA-NKTJIHRWSA-N
MW598.49 g/mol
LogP8.31
Rot. Bonds10

About (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 70686500) has the molecular formula C33H25Cl2N3O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID70686500
Molecular FormulaC33H25Cl2N3O4
Molecular Weight598.49 g/mol
Exact Mass597.12
IUPAC Name(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\Oc2ccc(/C=N/Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C33H25Cl2N3O4/c1-40-30-14-5-22(17-31(30)41-2)18-32(33(39)23-6-8-24(34)9-7-23)42-26-11-3-21(4-12-26)20-37-38-28-15-16-36-29-19-25(35)10-13-27(28)29/h3-20H,1-2H3,(H,36,38)/b32-18-,37-20+
InChIKeyAAYYQVXFAVDPLA-NKTJIHRWSA-N
XLogP8.31
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 70686500) is (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(\Oc2ccc(/C=N/Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AAYYQVXFAVDPLA-NKTJIHRWSA-N. The full InChI is InChI=1S/C33H25Cl2N3O4/c1-40-30-14-5-22(17-31(30)41-2)18-32(33(39)23-6-8-24(34)9-7-23)42-26-11-3-21(4-12-26)20-37-38-28-15-16-36-29-19-25(35)10-13-27(28)29/h3-20H,1-2H3,(H,36,38)/b32-18-,37-20+.
What are the key properties of (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 598.49 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70686500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).