(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid

C22H17FO3 — CID 112720050

IUPAC(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)O)cc1F
InChIInChI=1S/C22H17FO3/c1-15-10-11-17(14-21(15)23)20(22(24)25)13-16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-14H,1H3,(H,24,25)/b20-13-
InChIKeySTVMKDFRMOLJTQ-MOSHPQCFSA-N
MW348.37 g/mol
LogP5.55
Rot. Bonds5

About (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid

(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid (PubChem CID 112720050) has the molecular formula C22H17FO3 and a molecular weight of 348.37 g/mol. Its IUPAC name is (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
PubChem CID112720050
Molecular FormulaC22H17FO3
Molecular Weight348.37 g/mol
Exact Mass348.12
IUPAC Name(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)O)cc1F
InChIInChI=1S/C22H17FO3/c1-15-10-11-17(14-21(15)23)20(22(24)25)13-16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-14H,1H3,(H,24,25)/b20-13-
InChIKeySTVMKDFRMOLJTQ-MOSHPQCFSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(3-hydroxyphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 83951696
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542
(Z)-2-(4-methylphenyl)-3-(3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83952197
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954516
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 112720633

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid (CID 112720050) is (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)O)cc1F.
What is the InChIKey of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid?
The InChIKey is STVMKDFRMOLJTQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H17FO3/c1-15-10-11-17(14-21(15)23)20(22(24)25)13-16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-14H,1H3,(H,24,25)/b20-13-.
What are the key properties of (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid?
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid has a molecular weight of 348.37 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 112720050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).