(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid

C21H23FO3 — CID 130386976

IUPAC(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCc1ccc(-c2cc(OC(C)C)ccc2F)cc1)C(=O)O
InChIInChI=1S/C21H23FO3/c1-14(2)25-18-11-12-20(22)19(13-18)17-9-7-16(8-10-17)6-4-5-15(3)21(23)24/h5,7-14H,4,6H2,1-3H3,(H,23,24)/b15-5+
InChIKeyNMXAVKYDLNDUKZ-PJQLUOCWSA-N
MW342.41 g/mol
LogP5.24
Rot. Bonds7

About (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid

(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid (PubChem CID 130386976) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid
PubChem CID130386976
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCc1ccc(-c2cc(OC(C)C)ccc2F)cc1)C(=O)O
InChIInChI=1S/C21H23FO3/c1-14(2)25-18-11-12-20(22)19(13-18)17-9-7-16(8-10-17)6-4-5-15(3)21(23)24/h5,7-14H,4,6H2,1-3H3,(H,23,24)/b15-5+
InChIKeyNMXAVKYDLNDUKZ-PJQLUOCWSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 55.24
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

trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
2-[(1S,2S)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclopropyl]acetic acid
CID 130386885
[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium
CID 145039193
1-[2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropyl]ethanone
CID 134401525
cis-(1R,2R)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropane-1-carboxylic acid
CID 130387038
2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
2-[4-(4-propan-2-yloxyphenyl)phenyl]ethanamine
CID 39357518
methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate
CID 118951597
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid (CID 130386976) is (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid is C/C(=C\CCc1ccc(-c2cc(OC(C)C)ccc2F)cc1)C(=O)O.
What is the InChIKey of (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid?
The InChIKey is NMXAVKYDLNDUKZ-PJQLUOCWSA-N. The full InChI is InChI=1S/C21H23FO3/c1-14(2)25-18-11-12-20(22)19(13-18)17-9-7-16(8-10-17)6-4-5-15(3)21(23)24/h5,7-14H,4,6H2,1-3H3,(H,23,24)/b15-5+.
What are the key properties of (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid?
(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid has a molecular weight of 342.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid is sourced from PubChem (CID 130386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).