2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile

C19H14ClNO4 — CID 78794031

IUPAC2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H14ClNO4/c20-16-11-13(12-18-19(16)25-10-9-24-18)1-6-17(22)14-2-4-15(5-3-14)23-8-7-21/h1-6,11-12H,8-10H2/b6-1+
InChIKeyNJRIZTRIOREMOJ-LZCJLJQNSA-N
MW355.78 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 78794031) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID78794031
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H14ClNO4/c20-16-11-13(12-18-19(16)25-10-9-24-18)1-6-17(22)14-2-4-15(5-3-14)23-8-7-21/h1-6,11-12H,8-10H2/b6-1+
InChIKeyNJRIZTRIOREMOJ-LZCJLJQNSA-N
XLogP3.91
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
CID 16564074
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile (CID 78794031) is 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is NJRIZTRIOREMOJ-LZCJLJQNSA-N. The full InChI is InChI=1S/C19H14ClNO4/c20-16-11-13(12-18-19(16)25-10-9-24-18)1-6-17(22)14-2-4-15(5-3-14)23-8-7-21/h1-6,11-12H,8-10H2/b6-1+.
What are the key properties of 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 355.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 78794031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).