2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C21H22FNO4 — CID 21322660

IUPAC2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)/C=C/c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22FNO4/c1-21(2,20(25)26)27-18-10-5-16(6-11-18)13-14-23-19(24)12-7-15-3-8-17(22)9-4-15/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)/b12-7+
InChIKeyPWXOAUBIPWZLRH-KPKJPENVSA-N
MW371.41 g/mol
LogP3.44
Rot. Bonds8

About 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 21322660) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID21322660
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)/C=C/c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22FNO4/c1-21(2,20(25)26)27-18-10-5-16(6-11-18)13-14-23-19(24)12-7-15-3-8-17(22)9-4-15/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)/b12-7+
InChIKeyPWXOAUBIPWZLRH-KPKJPENVSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
2-[4-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10619640
N-[2-(4-fluorophenyl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51165809
(E)-3-(4-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 15023572
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 99998398
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 4805984
2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
CID 67811284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 21322660) is 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCNC(=O)/C=C/c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PWXOAUBIPWZLRH-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-21(2,20(25)26)27-18-10-5-16(6-11-18)13-14-23-19(24)12-7-15-3-8-17(22)9-4-15/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)/b12-7+.
What are the key properties of 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 371.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 21322660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).