(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid

C12H7F2NO4 — CID 171011272

IUPAC(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
SMILESN#Cc1c(OC(F)F)ccc(/C=C/C(=O)O)c1C=O
InChIInChI=1S/C12H7F2NO4/c13-12(14)19-10-3-1-7(2-4-11(17)18)9(6-16)8(10)5-15/h1-4,6,12H,(H,17,18)/b4-2+
InChIKeyIGCXOXDNZLTIHY-DUXPYHPUSA-N
MW267.19 g/mol
LogP2.07
Rot. Bonds5

About (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid

(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid (PubChem CID 171011272) has the molecular formula C12H7F2NO4 and a molecular weight of 267.19 g/mol. Its IUPAC name is (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
PubChem CID171011272
Molecular FormulaC12H7F2NO4
Molecular Weight267.19 g/mol
Exact Mass267.03
IUPAC Name(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
SMILESN#Cc1c(OC(F)F)ccc(/C=C/C(=O)O)c1C=O
InChIInChI=1S/C12H7F2NO4/c13-12(14)19-10-3-1-7(2-4-11(17)18)9(6-16)8(10)5-15/h1-4,6,12H,(H,17,18)/b4-2+
InChIKeyIGCXOXDNZLTIHY-DUXPYHPUSA-N
XLogP2.07
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
(E)-3-[2-cyano-5-(difluoromethoxy)-3-formylphenyl]prop-2-enoic acid
CID 171030852
2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 171015240
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid (CID 171011272) is (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid is N#Cc1c(OC(F)F)ccc(/C=C/C(=O)O)c1C=O.
What is the InChIKey of (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid?
The InChIKey is IGCXOXDNZLTIHY-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H7F2NO4/c13-12(14)19-10-3-1-7(2-4-11(17)18)9(6-16)8(10)5-15/h1-4,6,12H,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid?
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid has a molecular weight of 267.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid is sourced from PubChem (CID 171011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).