(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid

C10H8F2O3 — CID 23143267

IUPAC(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(F)c(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C10H8F2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyIOESUUBOQLMCIQ-NSCUHMNNSA-N
MW214.17 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 23143267) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
PubChem CID23143267
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Name(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(F)c(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C10H8F2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyIOESUUBOQLMCIQ-NSCUHMNNSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-2-formyl-5-methoxyphenyl)prop-2-enoic acid
CID 171009636
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
N-[3-(2,6-difluoro-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169466749
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid (CID 23143267) is (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid is COc1cc(F)c(/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is IOESUUBOQLMCIQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 214.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 23143267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).