(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

C18H11ClF4N2O2 — CID 11596442

IUPAC(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11ClF4N2O2/c19-14-8-12(20)3-1-10(14)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+
InChIKeyIQCPEAYLYVPTQC-AATRIKPKSA-N
MW398.74 g/mol
LogP4.99
Rot. Bonds4

About (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11596442) has the molecular formula C18H11ClF4N2O2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11596442
Molecular FormulaC18H11ClF4N2O2
Molecular Weight398.74 g/mol
Exact Mass398.04
IUPAC Name(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11ClF4N2O2/c19-14-8-12(20)3-1-10(14)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+
InChIKeyIQCPEAYLYVPTQC-AATRIKPKSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 11596442) is (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is IQCPEAYLYVPTQC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11ClF4N2O2/c19-14-8-12(20)3-1-10(14)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+.
What are the key properties of (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 398.74 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11596442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).