(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

C18H17FO5 — CID 83955702

IUPAC(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(F)cc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C18H17FO5/c1-22-15-9-8-13(16(23-2)17(15)24-3)14(18(20)21)10-11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,20,21)/b14-10-
InChIKeyHTNGPCZLQKSTED-UVTDQMKNSA-N
MW332.33 g/mol
LogP3.48
Rot. Bonds6

About (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 83955702) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
PubChem CID83955702
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(F)cc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C18H17FO5/c1-22-15-9-8-13(16(23-2)17(15)24-3)14(18(20)21)10-11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,20,21)/b14-10-
InChIKeyHTNGPCZLQKSTED-UVTDQMKNSA-N
XLogP3.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-fluorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83955695
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
(Z)-2-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955074
(Z)-2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enoic acid
CID 83955660
4-[(Z)-2-carboxy-2-(2-methoxyphenyl)ethenyl]benzoic acid
CID 83955775
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(Z)-2-(2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950731
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950746
(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83952582
(Z)-3-[4-(diethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83951109
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (CID 83955702) is (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C/c2ccc(F)cc2)C(=O)O)c(OC)c1OC.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is HTNGPCZLQKSTED-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H17FO5/c1-22-15-9-8-13(16(23-2)17(15)24-3)14(18(20)21)10-11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,20,21)/b14-10-.
What are the key properties of (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 332.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83955702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).