4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

C19H14Cl3F2NO2 — CID 71271701

IUPAC4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl3F2NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyIDZXRYZSGWYNJH-UHFFFAOYSA-N
MW432.68 g/mol
LogP5.96
Rot. Bonds4

About 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (PubChem CID 71271701) has the molecular formula C19H14Cl3F2NO2 and a molecular weight of 432.68 g/mol. Its IUPAC name is 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
PubChem CID71271701
Molecular FormulaC19H14Cl3F2NO2
Molecular Weight432.68 g/mol
Exact Mass431.01
IUPAC Name4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl3F2NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyIDZXRYZSGWYNJH-UHFFFAOYSA-N
XLogP5.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (CID 71271701) is 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The InChIKey is IDZXRYZSGWYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3F2NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27).
What are the key properties of 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid has a molecular weight of 432.68 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 71271701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).