[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene

C22H19Cl2NO3 — CID 143750489

IUPAC[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene
SMILESC=C.ClC/C=C/c1ccccc1.O=C(Cl)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C11H6ClNO3.C9H9Cl.C2H4/c12-11(16)7-1-3-8(4-2-7)13-9(14)5-6-10(13)15;10-8-4-7-9-5-2-1-3-6-9;1-2/h1-6H;1-7H,8H2;1-2H2/b;7-4+;
InChIKeyKSHCPNOMZHKYBZ-FHVKFMIDSA-N
MW416.30 g/mol
LogP5.24
Rot. Bonds4

About [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene

[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene (PubChem CID 143750489) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene.

Molecular Properties

Compound Name[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene
PubChem CID143750489
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene
SMILESC=C.ClC/C=C/c1ccccc1.O=C(Cl)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C11H6ClNO3.C9H9Cl.C2H4/c12-11(16)7-1-3-8(4-2-7)13-9(14)5-6-10(13)15;10-8-4-7-9-5-2-1-3-6-9;1-2/h1-6H;1-7H,8H2;1-2H2/b;7-4+;
InChIKeyKSHCPNOMZHKYBZ-FHVKFMIDSA-N
XLogP5.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-phenylethenyl]benzoyl chloride
CID 12836536
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione
CID 22026888
[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 160673849
1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170479284
benzoyl chloride;chromium;formaldehyde
CID 173282114
methane;1-phenylpyrrole-2,5-dione
CID 174935875
1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
CID 170496696
1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170486222
1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
CID 91531221
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
CID 70630960

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene?
The IUPAC name of [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene (CID 143750489) is [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene.
What is the SMILES notation for [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene?
The canonical SMILES for [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene is C=C.ClC/C=C/c1ccccc1.O=C(Cl)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene?
The InChIKey is KSHCPNOMZHKYBZ-FHVKFMIDSA-N. The full InChI is InChI=1S/C11H6ClNO3.C9H9Cl.C2H4/c12-11(16)7-1-3-8(4-2-7)13-9(14)5-6-10(13)15;10-8-4-7-9-5-2-1-3-6-9;1-2/h1-6H;1-7H,8H2;1-2H2/b;7-4+;.
What are the key properties of [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene?
[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene has a molecular weight of 416.30 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene is sourced from PubChem (CID 143750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).