(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid

C11H11FO4 — CID 168908115

IUPAC(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCF
InChIInChI=1S/C11H11FO4/c1-15-10-6-8(3-5-11(13)14)2-4-9(10)16-7-12/h2-6H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyHTVXIJUEGFLBMX-HWKANZROSA-N
MW226.20 g/mol
LogP2.10
Rot. Bonds5

About (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 168908115) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID168908115
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCF
InChIInChI=1S/C11H11FO4/c1-15-10-6-8(3-5-11(13)14)2-4-9(10)16-7-12/h2-6H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyHTVXIJUEGFLBMX-HWKANZROSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988174
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid (CID 168908115) is (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCF.
What is the InChIKey of (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is HTVXIJUEGFLBMX-HWKANZROSA-N. The full InChI is InChI=1S/C11H11FO4/c1-15-10-6-8(3-5-11(13)14)2-4-9(10)16-7-12/h2-6H,7H2,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 226.20 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 168908115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).