(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid

C20H21FO4 — CID 83952582

IUPAC(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C20H21FO4/c1-13(2)12-25-18-9-4-14(11-19(18)24-3)10-17(20(22)23)15-5-7-16(21)8-6-15/h4-11,13H,12H2,1-3H3,(H,22,23)/b17-10-
InChIKeyJDBNGARZYCXVJS-YVLHZVERSA-N
MW344.38 g/mol
LogP4.49
Rot. Bonds7

About (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid

(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 83952582) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
PubChem CID83952582
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C20H21FO4/c1-13(2)12-25-18-9-4-14(11-19(18)24-3)10-17(20(22)23)15-5-7-16(21)8-6-15/h4-11,13H,12H2,1-3H3,(H,22,23)/b17-10-
InChIKeyJDBNGARZYCXVJS-YVLHZVERSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.49
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)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790742
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 5468999
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
(Z)-2-(4-hydroxyphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83953773
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid (CID 83952582) is (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid is COc1cc(/C=C(\C(=O)O)c2ccc(F)cc2)ccc1OCC(C)C.
What is the InChIKey of (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is JDBNGARZYCXVJS-YVLHZVERSA-N. The full InChI is InChI=1S/C20H21FO4/c1-13(2)12-25-18-9-4-14(11-19(18)24-3)10-17(20(22)23)15-5-7-16(21)8-6-15/h4-11,13H,12H2,1-3H3,(H,22,23)/b17-10-.
What are the key properties of (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid?
(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 344.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83952582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).