(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid

C10H8F2O3 — CID 14049929

IUPAC(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C10H8F2O3/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyDETUIHJOEHNQBZ-NSCUHMNNSA-N
MW214.17 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 14049929) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
PubChem CID14049929
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Name(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C10H8F2O3/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyDETUIHJOEHNQBZ-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-5-formyl-2-methoxyphenyl)prop-2-enoic acid
CID 171009921
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
CID 145218910
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid (CID 14049929) is (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid is COc1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is DETUIHJOEHNQBZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-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-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 14049929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).