(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide

C18H15ClFNO3 — CID 20744362

IUPAC(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClFNO3/c1-11(13-3-6-16-17(8-13)24-10-23-16)21-18(22)7-4-12-2-5-14(20)9-15(12)19/h2-9,11H,10H2,1H3,(H,21,22)/b7-4+
InChIKeyJXDPDCRBLIRUSB-QPJJXVBHSA-N
MW347.77 g/mol
LogP4.10
Rot. Bonds4

About (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide

(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide (PubChem CID 20744362) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
PubChem CID20744362
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClFNO3/c1-11(13-3-6-16-17(8-13)24-10-23-16)21-18(22)7-4-12-2-5-14(20)9-15(12)19/h2-9,11H,10H2,1H3,(H,21,22)/b7-4+
InChIKeyJXDPDCRBLIRUSB-QPJJXVBHSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 54.10
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

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040641
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide (CID 20744362) is (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide is CC(NC(=O)/C=C/c1ccc(F)cc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide?
The InChIKey is JXDPDCRBLIRUSB-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-11(13-3-6-16-17(8-13)24-10-23-16)21-18(22)7-4-12-2-5-14(20)9-15(12)19/h2-9,11H,10H2,1H3,(H,21,22)/b7-4+.
What are the key properties of (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide?
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide has a molecular weight of 347.77 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 20744362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).