(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide

C18H16ClNO3 — CID 35079367

IUPAC(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO3/c1-12(14-6-8-16-17(10-14)23-11-22-16)20-18(21)9-7-13-4-2-3-5-15(13)19/h2-10,12H,11H2,1H3,(H,20,21)/b9-7+/t12-/m0/s1
InChIKeyFVULDXTVYUQILH-CRALRDPISA-N
MW329.78 g/mol
LogP3.96
Rot. Bonds4

About (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 35079367) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID35079367
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO3/c1-12(14-6-8-16-17(10-14)23-11-22-16)20-18(21)9-7-13-4-2-3-5-15(13)19/h2-10,12H,11H2,1H3,(H,20,21)/b9-7+/t12-/m0/s1
InChIKeyFVULDXTVYUQILH-CRALRDPISA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide (CID 35079367) is (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is FVULDXTVYUQILH-CRALRDPISA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-12(14-6-8-16-17(10-14)23-11-22-16)20-18(21)9-7-13-4-2-3-5-15(13)19/h2-10,12H,11H2,1H3,(H,20,21)/b9-7+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 329.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 35079367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).