(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid

C16H12Cl2F2N2O2 — CID 146291663

IUPAC(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid
SMILESO=C(O)/C=C1\c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1(F)F
InChIInChI=1S/C16H12Cl2F2N2O2/c17-11-2-1-10(13(18)5-11)8-22-15-9(7-21-22)3-4-16(19,20)12(15)6-14(23)24/h1-2,5-7H,3-4,8H2,(H,23,24)/b12-6+
InChIKeyRQMSOGVJBWCRTA-WUXMJOGZSA-N
MW373.19 g/mol
LogP4.29
Rot. Bonds3

About (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid

(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid (PubChem CID 146291663) has the molecular formula C16H12Cl2F2N2O2 and a molecular weight of 373.19 g/mol. Its IUPAC name is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid
PubChem CID146291663
Molecular FormulaC16H12Cl2F2N2O2
Molecular Weight373.19 g/mol
Exact Mass372.02
IUPAC Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid
SMILESO=C(O)/C=C1\c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1(F)F
InChIInChI=1S/C16H12Cl2F2N2O2/c17-11-2-1-10(13(18)5-11)8-22-15-9(7-21-22)3-4-16(19,20)12(15)6-14(23)24/h1-2,5-7H,3-4,8H2,(H,23,24)/b12-6+
InChIKeyRQMSOGVJBWCRTA-WUXMJOGZSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 54.29
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 (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid (CID 146291663) is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid is O=C(O)/C=C1\c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1(F)F.
What is the InChIKey of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid?
The InChIKey is RQMSOGVJBWCRTA-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O2/c17-11-2-1-10(13(18)5-11)8-22-15-9(7-21-22)3-4-16(19,20)12(15)6-14(23)24/h1-2,5-7H,3-4,8H2,(H,23,24)/b12-6+.
What are the key properties of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid?
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid has a molecular weight of 373.19 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]acetic acid is sourced from PubChem (CID 146291663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).