2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid

C21H22ClNO4 — CID 54142640

IUPAC2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22ClNO4/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)
InChIKeyOCDRRSQCTVTSFJ-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 54142640) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID54142640
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22ClNO4/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)
InChIKeyOCDRRSQCTVTSFJ-UHFFFAOYSA-N
XLogP3.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.95
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-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 21322660
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
CID 131878857
CID 131878857
(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)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
2-(4-chlorophenoxy)-2-methyl-N-[2-oxo-2-(2-phenylethylamino)ethyl]propanamide
CID 60603293
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid (CID 54142640) is 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OCDRRSQCTVTSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/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).
What are the key properties of 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 387.86 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 54142640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).