2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid

C20H18F4O2 — CID 70027722

IUPAC2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid
SMILESCCCCCC(F)=C(F)c1ccc(-c2c(C(=O)O)ccc(F)c2F)cc1
InChIInChI=1S/C20H18F4O2/c1-2-3-4-5-15(21)18(23)13-8-6-12(7-9-13)17-14(20(25)26)10-11-16(22)19(17)24/h6-11H,2-5H2,1H3,(H,25,26)
InChIKeyMUKOWDZYLSBXDG-UHFFFAOYSA-N
MW366.35 g/mol
LogP6.52
Rot. Bonds7

About 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid

2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid (PubChem CID 70027722) has the molecular formula C20H18F4O2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid
PubChem CID70027722
Molecular FormulaC20H18F4O2
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid
SMILESCCCCCC(F)=C(F)c1ccc(-c2c(C(=O)O)ccc(F)c2F)cc1
InChIInChI=1S/C20H18F4O2/c1-2-3-4-5-15(21)18(23)13-8-6-12(7-9-13)17-14(20(25)26)10-11-16(22)19(17)24/h6-11H,2-5H2,1H3,(H,25,26)
InChIKeyMUKOWDZYLSBXDG-UHFFFAOYSA-N
XLogP6.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid?
The IUPAC name of 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid (CID 70027722) is 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid?
The canonical SMILES for 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid is CCCCCC(F)=C(F)c1ccc(-c2c(C(=O)O)ccc(F)c2F)cc1.
What is the InChIKey of 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid?
The InChIKey is MUKOWDZYLSBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O2/c1-2-3-4-5-15(21)18(23)13-8-6-12(7-9-13)17-14(20(25)26)10-11-16(22)19(17)24/h6-11H,2-5H2,1H3,(H,25,26).
What are the key properties of 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid?
2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid has a molecular weight of 366.35 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid is sourced from PubChem (CID 70027722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).