3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid

C22H21FO3 — CID 68654367

IUPAC3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C22H21FO3/c23-19-14-18(11-12-20(19)24)22(16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-13-21(25)26/h6-14,24H,1-5H2,(H,25,26)
InChIKeyMUSXRSKAGXTKQI-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.40
Rot. Bonds4

About 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid

3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 68654367) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID68654367
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C22H21FO3/c23-19-14-18(11-12-20(19)24)22(16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-13-21(25)26/h6-14,24H,1-5H2,(H,25,26)
InChIKeyMUSXRSKAGXTKQI-UHFFFAOYSA-N
XLogP5.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)-cyclohexylidenemethyl]-2-fluorophenol
CID 68654530
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
CID 68976417
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 68977222
ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 75146663
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenol
CID 11587420
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid (CID 68654367) is 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(F)c2)cc1.
What is the InChIKey of 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is MUSXRSKAGXTKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c23-19-14-18(11-12-20(19)24)22(16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-13-21(25)26/h6-14,24H,1-5H2,(H,25,26).
What are the key properties of 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 352.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68654367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).