(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C27H25ClN2O3 — CID 88587559

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(/C=N\N)c1)c1ccc(OC)cc1Cl
InChIInChI=1S/C27H25ClN2O3/c1-3-23(24-13-12-22(33-2)16-25(24)28)27(21-6-4-5-19(15-21)17-30-29)20-10-7-18(8-11-20)9-14-26(31)32/h4-17H,3,29H2,1-2H3,(H,31,32)/b14-9+,27-23+,30-17-
InChIKeyIVAOSOUMMZOGDV-UGLLCODASA-N
MW460.96 g/mol
LogP6.11
Rot. Bonds8

About (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 88587559) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID88587559
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(/C=N\N)c1)c1ccc(OC)cc1Cl
InChIInChI=1S/C27H25ClN2O3/c1-3-23(24-13-12-22(33-2)16-25(24)28)27(21-6-4-5-19(15-21)17-30-29)20-10-7-18(8-11-20)9-14-26(31)32/h4-17H,3,29H2,1-2H3,(H,31,32)/b14-9+,27-23+,30-17-
InChIKeyIVAOSOUMMZOGDV-UGLLCODASA-N
XLogP6.11
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 154070852
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 161121134
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 88587559) is (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(/C=N\N)c1)c1ccc(OC)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is IVAOSOUMMZOGDV-UGLLCODASA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-3-23(24-13-12-22(33-2)16-25(24)28)27(21-6-4-5-19(15-21)17-30-29)20-10-7-18(8-11-20)9-14-26(31)32/h4-17H,3,29H2,1-2H3,(H,31,32)/b14-9+,27-23+,30-17-.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 460.96 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 88587559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).