1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene

C15H16Cl2O — CID 135066870

IUPAC1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene
SMILESCCCCCC#Cc1ccccc1O/C(Cl)=C/Cl
InChIInChI=1S/C15H16Cl2O/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)18-15(17)12-16/h7-8,10-12H,2-5H2,1H3/b15-12+
InChIKeyLPKCZEJPCMTTLY-NTCAYCPXSA-N
MW283.20 g/mol
LogP5.27
Rot. Bonds5

About 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene

1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene (PubChem CID 135066870) has the molecular formula C15H16Cl2O and a molecular weight of 283.20 g/mol. Its IUPAC name is 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene.

Molecular Properties

Compound Name1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene
PubChem CID135066870
Molecular FormulaC15H16Cl2O
Molecular Weight283.20 g/mol
Exact Mass282.06
IUPAC Name1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene
SMILESCCCCCC#Cc1ccccc1O/C(Cl)=C/Cl
InChIInChI=1S/C15H16Cl2O/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)18-15(17)12-16/h7-8,10-12H,2-5H2,1H3/b15-12+
InChIKeyLPKCZEJPCMTTLY-NTCAYCPXSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.20
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
2-hex-1-ynylbenzoyl chloride
CID 10727684
6-(2-ethoxyphenyl)hex-5-yn-1-amine
CID 106208701
(Z)-2-(2-hept-1-ynylphenyl)-2-hydroxyethenediazonium
CID 11776439
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene?
The IUPAC name of 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene (CID 135066870) is 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene.
What is the SMILES notation for 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene?
The canonical SMILES for 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene is CCCCCC#Cc1ccccc1O/C(Cl)=C/Cl.
What is the InChIKey of 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene?
The InChIKey is LPKCZEJPCMTTLY-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H16Cl2O/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)18-15(17)12-16/h7-8,10-12H,2-5H2,1H3/b15-12+.
What are the key properties of 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene?
1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene has a molecular weight of 283.20 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene is sourced from PubChem (CID 135066870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).