(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

C14H16ClNO3 — CID 103848739

IUPAC(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC1(O)CCOC1
InChIInChI=1S/C14H16ClNO3/c15-12-4-2-1-3-11(12)5-6-13(17)16-9-14(18)7-8-19-10-14/h1-6,18H,7-10H2,(H,16,17)/b6-5+
InChIKeyXLZIMRQDHBBREE-AATRIKPKSA-N
MW281.74 g/mol
LogP1.62
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (PubChem CID 103848739) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
PubChem CID103848739
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC1(O)CCOC1
InChIInChI=1S/C14H16ClNO3/c15-12-4-2-1-3-11(12)5-6-13(17)16-9-14(18)7-8-19-10-14/h1-6,18H,7-10H2,(H,16,17)/b6-5+
InChIKeyXLZIMRQDHBBREE-AATRIKPKSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.62
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

(E)-3-(2-chlorophenyl)-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]prop-2-enamide
CID 97042622
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103849455
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
(E)-3-(2-chlorophenyl)-N-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]prop-2-enamide
CID 91631298
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
CID 97180717
1-benzhydryl-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129357143
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (CID 103848739) is (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCC1(O)CCOC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is XLZIMRQDHBBREE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-12-4-2-1-3-11(12)5-6-13(17)16-9-14(18)7-8-19-10-14/h1-6,18H,7-10H2,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 281.74 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 103848739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).