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

C18H14Cl2N2O3 — CID 11682309

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
SMILESCOc1ccc2c(/C=C/C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C18H14Cl2N2O3/c1-25-13-4-5-14-16(6-7-18(23)24)21-22(17(14)9-13)10-11-2-3-12(19)8-15(11)20/h2-9H,10H2,1H3,(H,23,24)/b7-6+
InChIKeyJUDFVRXTCRYGFO-VOTSOKGWSA-N
MW377.23 g/mol
LogP4.50
Rot. Bonds5

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid (PubChem CID 11682309) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
PubChem CID11682309
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
SMILESCOc1ccc2c(/C=C/C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C18H14Cl2N2O3/c1-25-13-4-5-14-16(6-7-18(23)24)21-22(17(14)9-13)10-11-2-3-12(19)8-15(11)20/h2-9H,10H2,1H3,(H,23,24)/b7-6+
InChIKeyJUDFVRXTCRYGFO-VOTSOKGWSA-N
XLogP4.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
CID 69405368
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 161435268
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(dimethylamino)indazol-3-yl]prop-2-enehydrazide
CID 68914103
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid (CID 11682309) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid is COc1ccc2c(/C=C/C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid?
The InChIKey is JUDFVRXTCRYGFO-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-25-13-4-5-14-16(6-7-18(23)24)21-22(17(14)9-13)10-11-2-3-12(19)8-15(11)20/h2-9H,10H2,1H3,(H,23,24)/b7-6+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid has a molecular weight of 377.23 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).