2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide

C21H19ClN2O4 — CID 146792113

IUPAC2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(CNc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H19ClN2O4/c22-17-4-2-1-3-14(17)7-10-19(25)15-5-8-16(9-6-15)23-13-20(26)24-18-11-12-28-21(18)27/h1-10,18,23H,11-13H2,(H,24,26)/b10-7+/t18-/m0/s1
InChIKeyRWALYVZWJRSMCV-HKMNZKMDSA-N
MW398.85 g/mol
LogP3.08
Rot. Bonds7

About 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide

2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 146792113) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID146792113
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(CNc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H19ClN2O4/c22-17-4-2-1-3-14(17)7-10-19(25)15-5-8-16(9-6-15)23-13-20(26)24-18-11-12-28-21(18)27/h1-10,18,23H,11-13H2,(H,24,26)/b10-7+/t18-/m0/s1
InChIKeyRWALYVZWJRSMCV-HKMNZKMDSA-N
XLogP3.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 146792113) is 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide is O=C(CNc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O.
What is the InChIKey of 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is RWALYVZWJRSMCV-HKMNZKMDSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-17-4-2-1-3-14(17)7-10-19(25)15-5-8-16(9-6-15)23-13-20(26)24-18-11-12-28-21(18)27/h1-10,18,23H,11-13H2,(H,24,26)/b10-7+/t18-/m0/s1.
What are the key properties of 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 398.85 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 146792113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).