(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid

C18H17FO4 — CID 83951988

IUPAC(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C(\C(=O)O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H17FO4/c1-3-23-16-9-4-12(11-17(16)22-2)10-15(18(20)21)13-5-7-14(19)8-6-13/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-
InChIKeyQTYKTVUHIZFYFP-GDNBJRDFSA-N
MW316.33 g/mol
LogP3.86
Rot. Bonds6

About (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid

(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 83951988) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
PubChem CID83951988
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C(\C(=O)O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H17FO4/c1-3-23-16-9-4-12(11-17(16)22-2)10-15(18(20)21)13-5-7-14(19)8-6-13/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-
InChIKeyQTYKTVUHIZFYFP-GDNBJRDFSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83952582
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726801
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 3498269
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid (CID 83951988) is (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid is CCOc1ccc(/C=C(\C(=O)O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
The InChIKey is QTYKTVUHIZFYFP-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17FO4/c1-3-23-16-9-4-12(11-17(16)22-2)10-15(18(20)21)13-5-7-14(19)8-6-13/h4-11H,3H2,1-2H3,(H,20,21)/b15-10-.
What are the key properties of (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid?
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 316.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83951988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).