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

C18H12Cl2F2N2O2 — CID 11718211

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H12Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-8,18H,9H2,(H,25,26)/b6-5+
InChIKeyUQXGWHNBRADAHC-AATRIKPKSA-N
MW397.21 g/mol
LogP5.43
Rot. Bonds5

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11718211) has the molecular formula C18H12Cl2F2N2O2 and a molecular weight of 397.21 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11718211
Molecular FormulaC18H12Cl2F2N2O2
Molecular Weight397.21 g/mol
Exact Mass396.02
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H12Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-8,18H,9H2,(H,25,26)/b6-5+
InChIKeyUQXGWHNBRADAHC-AATRIKPKSA-N
XLogP5.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.21
LogP ≤ 55.43
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-(difluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 11718211) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is UQXGWHNBRADAHC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H12Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-8,18H,9H2,(H,25,26)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 397.21 g/mol, XLogP of 5.43, 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-(difluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11718211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).