(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one

C29H26ClN3O2 — CID 59912356

IUPAC(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\C=C2\N(C)c3ccc(Cl)cc3C2(C)C)cc1
InChIInChI=1S/C29H26ClN3O2/c1-29(2)24-18-20(30)12-16-25(24)32(3)26(29)17-15-23-27(19-10-13-22(35-4)14-11-19)31-33(28(23)34)21-8-6-5-7-9-21/h5-18H,1-4H3/b23-15-,26-17+
InChIKeyXCICZQMCOGWKCO-MWMJYAGJSA-N
MW484.00 g/mol
LogP6.34
Rot. Bonds4

About (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one

(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one (PubChem CID 59912356) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one
PubChem CID59912356
Molecular FormulaC29H26ClN3O2
Molecular Weight484.00 g/mol
Exact Mass483.17
IUPAC Name(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\C=C2\N(C)c3ccc(Cl)cc3C2(C)C)cc1
InChIInChI=1S/C29H26ClN3O2/c1-29(2)24-18-20(30)12-16-25(24)32(3)26(29)17-15-23-27(19-10-13-22(35-4)14-11-19)31-33(28(23)34)21-8-6-5-7-9-21/h5-18H,1-4H3/b23-15-,26-17+
InChIKeyXCICZQMCOGWKCO-MWMJYAGJSA-N
XLogP6.34
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one (CID 59912356) is (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one is COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\C=C2\N(C)c3ccc(Cl)cc3C2(C)C)cc1.
What is the InChIKey of (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one?
The InChIKey is XCICZQMCOGWKCO-MWMJYAGJSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-29(2)24-18-20(30)12-16-25(24)32(3)26(29)17-15-23-27(19-10-13-22(35-4)14-11-19)31-33(28(23)34)21-8-6-5-7-9-21/h5-18H,1-4H3/b23-15-,26-17+.
What are the key properties of (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one?
(4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one has a molecular weight of 484.00 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-(4-methoxyphenyl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 59912356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).