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

C17H11Cl2FN2O2 — CID 11537879

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H11Cl2FN2O2/c18-11-2-1-10(14(19)7-11)9-22-16-8-12(20)3-4-13(16)15(21-22)5-6-17(23)24/h1-8H,9H2,(H,23,24)/b6-5+
InChIKeyZZZCNUZMEGBJEU-AATRIKPKSA-N
MW365.19 g/mol
LogP4.63
Rot. Bonds4

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid (PubChem CID 11537879) has the molecular formula C17H11Cl2FN2O2 and a molecular weight of 365.19 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid
PubChem CID11537879
Molecular FormulaC17H11Cl2FN2O2
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H11Cl2FN2O2/c18-11-2-1-10(14(19)7-11)9-22-16-8-12(20)3-4-13(16)15(21-22)5-6-17(23)24/h1-8H,9H2,(H,23,24)/b6-5+
InChIKeyZZZCNUZMEGBJEU-AATRIKPKSA-N
XLogP4.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 54.63
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-fluoroindazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid (CID 11537879) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(F)ccc12.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid?
The InChIKey is ZZZCNUZMEGBJEU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2/c18-11-2-1-10(14(19)7-11)9-22-16-8-12(20)3-4-13(16)15(21-22)5-6-17(23)24/h1-8H,9H2,(H,23,24)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid has a molecular weight of 365.19 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11537879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).