(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid

C18H13Cl2FN2O2 — CID 11509126

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(CF)ccc12
InChIInChI=1S/C18H13Cl2FN2O2/c19-13-3-2-12(15(20)8-13)10-23-17-7-11(9-21)1-4-14(17)16(22-23)5-6-18(24)25/h1-8H,9-10H2,(H,24,25)/b6-5+
InChIKeyRZUCXDBSVAEHTA-AATRIKPKSA-N
MW379.22 g/mol
LogP4.96
Rot. Bonds5

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11509126) has the molecular formula C18H13Cl2FN2O2 and a molecular weight of 379.22 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11509126
Molecular FormulaC18H13Cl2FN2O2
Molecular Weight379.22 g/mol
Exact Mass378.03
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(CF)ccc12
InChIInChI=1S/C18H13Cl2FN2O2/c19-13-3-2-12(15(20)8-13)10-23-17-7-11(9-21)1-4-14(17)16(22-23)5-6-18(24)25/h1-8H,9-10H2,(H,24,25)/b6-5+
InChIKeyRZUCXDBSVAEHTA-AATRIKPKSA-N
XLogP4.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 54.96
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-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 11509126) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(CF)ccc12.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is RZUCXDBSVAEHTA-AATRIKPKSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O2/c19-13-3-2-12(15(20)8-13)10-23-17-7-11(9-21)1-4-14(17)16(22-23)5-6-18(24)25/h1-8H,9-10H2,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 379.22 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11509126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).