N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide

C14H16ClNO3 — CID 150644180

IUPACN-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO3/c1-2-14(17)16-10-3-4-13(12(15)9-10)19-11-5-7-18-8-6-11/h2-4,9,11H,1,5-8H2,(H,16,17)
InChIKeyJANKGKDNKFPKRH-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.02
Rot. Bonds4

About N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide

N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide (PubChem CID 150644180) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide
PubChem CID150644180
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC NameN-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO3/c1-2-14(17)16-10-3-4-13(12(15)9-10)19-11-5-7-18-8-6-11/h2-4,9,11H,1,5-8H2,(H,16,17)
InChIKeyJANKGKDNKFPKRH-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(3-chloro-4-cyclopentyloxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
CID 95175612
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
4-(2-chloro-4-methylphenoxy)oxane
CID 58103858
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174407
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
(2R)-2-amino-N-(3-chloro-4-cyclopentyloxyphenyl)propanamide;hydrochloride
CID 119302889
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
3-(3-chloro-4-cyclopentyloxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431508
2-chloro-N-(3-chloro-4-cyclopentyloxyphenyl)pyridine-4-carboxamide
CID 60574786
5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde
CID 163770124

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide?
The IUPAC name of N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide (CID 150644180) is N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide?
The InChIKey is JANKGKDNKFPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-14(17)16-10-3-4-13(12(15)9-10)19-11-5-7-18-8-6-11/h2-4,9,11H,1,5-8H2,(H,16,17).
What are the key properties of N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide?
N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide has a molecular weight of 281.74 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(oxan-4-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 150644180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).