N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide

C17H16ClNO2 — CID 17488433

IUPACN-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12(2)11-17(20)19-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18/h3-11H,1-2H3,(H,19,20)
InChIKeyJPMVEJIVSGZHMW-UHFFFAOYSA-N
MW301.77 g/mol
LogP5.04
Rot. Bonds4

About N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide

N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide (PubChem CID 17488433) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
PubChem CID17488433
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12(2)11-17(20)19-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18/h3-11H,1-2H3,(H,19,20)
InChIKeyJPMVEJIVSGZHMW-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
[4-(2-chlorophenoxy)phenyl]thiourea
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CID 168524296
2-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methylsulfonylbenzamide
CID 34168356
N-[4-(2-chlorophenoxy)phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 112820322
N-[4-(2-chlorophenoxy)phenyl]-6-methylpyridine-3-carboxamide
CID 30291841
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
N-[4-(2-chlorophenoxy)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 25386787
(3R)-N-[4-(2-chlorophenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 52578120
N-[4-(2-chlorophenoxy)phenyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 131921673
N-[4-(2-aminophenoxy)phenyl]acetamide
CID 101461419
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide (CID 17488433) is N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide?
The InChIKey is JPMVEJIVSGZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12(2)11-17(20)19-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18/h3-11H,1-2H3,(H,19,20).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide?
N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide has a molecular weight of 301.77 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 17488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).