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

C18H11Cl2F3N2O2 — CID 142719645

IUPAC(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-5-4-10(13(20)9-12)8-11-2-1-3-15-17(11)14(6-7-16(26)27)24-25(15)18(21,22)23/h1-7,9H,8H2,(H,26,27)/b7-6+
InChIKeyBWXBZBHHUMTKCK-VOTSOKGWSA-N
MW415.20 g/mol
LogP5.51
Rot. Bonds4

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

(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 142719645) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID142719645
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-5-4-10(13(20)9-12)8-11-2-1-3-15-17(11)14(6-7-16(26)27)24-25(15)18(21,22)23/h1-7,9H,8H2,(H,26,27)/b7-6+
InChIKeyBWXBZBHHUMTKCK-VOTSOKGWSA-N
XLogP5.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.51
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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Related Compounds

3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid
CID 142719652
(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
CID 142719622
3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
CID 90904239
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
CID 68913179
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid
CID 11616943
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid
CID 148655962
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
CID 11617163
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
CID 66917669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 142719645) is (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12.
What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is BWXBZBHHUMTKCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c19-12-5-4-10(13(20)9-12)8-11-2-1-3-15-17(11)14(6-7-16(26)27)24-25(15)18(21,22)23/h1-7,9H,8H2,(H,26,27)/b7-6+.
What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 415.20 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 142719645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).