(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide

C29H24ClF2N3O — CID 130220829

IUPAC(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide
SMILESC=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C29H24ClF2N3O/c1-3-20(27-25(31)14-13-24(30)28(27)32)10-9-18(2)23(15-19-7-5-4-6-8-19)29(36)34-22-12-11-21-17-33-35-26(21)16-22/h3-14,16-17,23H,2,15H2,1H3,(H,33,35)(H,34,36)/b10-9-,20-3-
InChIKeyVXQQTIMGYSOQMA-QWQNXGBHSA-N
MW503.98 g/mol
LogP7.51
Rot. Bonds8

About (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide

(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide (PubChem CID 130220829) has the molecular formula C29H24ClF2N3O and a molecular weight of 503.98 g/mol. Its IUPAC name is (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide.

Molecular Properties

Compound Name(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide
PubChem CID130220829
Molecular FormulaC29H24ClF2N3O
Molecular Weight503.98 g/mol
Exact Mass503.16
IUPAC Name(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide
SMILESC=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C29H24ClF2N3O/c1-3-20(27-25(31)14-13-24(30)28(27)32)10-9-18(2)23(15-19-7-5-4-6-8-19)29(36)34-22-12-11-21-17-33-35-26(21)16-22/h3-14,16-17,23H,2,15H2,1H3,(H,33,35)(H,34,36)/b10-9-,20-3-
InChIKeyVXQQTIMGYSOQMA-QWQNXGBHSA-N
XLogP7.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide?
The IUPAC name of (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide (CID 130220829) is (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide.
What is the SMILES notation for (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide?
The canonical SMILES for (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide is C=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide?
The InChIKey is VXQQTIMGYSOQMA-QWQNXGBHSA-N. The full InChI is InChI=1S/C29H24ClF2N3O/c1-3-20(27-25(31)14-13-24(30)28(27)32)10-9-18(2)23(15-19-7-5-4-6-8-19)29(36)34-22-12-11-21-17-33-35-26(21)16-22/h3-14,16-17,23H,2,15H2,1H3,(H,33,35)(H,34,36)/b10-9-,20-3-.
What are the key properties of (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide?
(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide has a molecular weight of 503.98 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide is sourced from PubChem (CID 130220829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).