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

C20H21FO3 — CID 83954516

IUPAC(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccccc1/C=C(\C(=O)O)c1ccc(C)c(F)c1
InChIInChI=1S/C20H21FO3/c1-3-4-11-24-19-8-6-5-7-16(19)12-17(20(22)23)15-10-9-14(2)18(21)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)/b17-12-
InChIKeyHQWVHYDNAUOIMY-ATVHPVEESA-N
MW328.38 g/mol
LogP4.94
Rot. Bonds7

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

(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (PubChem CID 83954516) has the molecular formula C20H21FO3 and a molecular weight of 328.38 g/mol. Its IUPAC name is (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
PubChem CID83954516
Molecular FormulaC20H21FO3
Molecular Weight328.38 g/mol
Exact Mass328.15
IUPAC Name(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccccc1/C=C(\C(=O)O)c1ccc(C)c(F)c1
InChIInChI=1S/C20H21FO3/c1-3-4-11-24-19-8-6-5-7-16(19)12-17(20(22)23)15-10-9-14(2)18(21)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)/b17-12-
InChIKeyHQWVHYDNAUOIMY-ATVHPVEESA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954746
(Z)-3-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20989024
(Z)-3-(2-ethoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83955905
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 112720050
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
CID 12636969
(Z)-2-(4-methoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20985032
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 112720633
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20984861

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid (CID 83954516) is (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is CCCCOc1ccccc1/C=C(\C(=O)O)c1ccc(C)c(F)c1.
What is the InChIKey of (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is HQWVHYDNAUOIMY-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21FO3/c1-3-4-11-24-19-8-6-5-7-16(19)12-17(20(22)23)15-10-9-14(2)18(21)13-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)/b17-12-.
What are the key properties of (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid?
(Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 328.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butoxyphenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).