3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene

C20H19Cl — CID 101479157

IUPAC3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene
SMILESCCCC(C#Cc1ccccc1)/C=C(\Cl)c1ccccc1
InChIInChI=1S/C20H19Cl/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)19-12-7-4-8-13-19/h3-8,10-13,16,18H,2,9H2,1H3/b20-16-
InChIKeyDAVGTDARFCVUTD-SILNSSARSA-N
MW294.83 g/mol
LogP5.73
Rot. Bonds4

About 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene

3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene (PubChem CID 101479157) has the molecular formula C20H19Cl and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene.

Molecular Properties

Compound Name3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene
PubChem CID101479157
Molecular FormulaC20H19Cl
Molecular Weight294.83 g/mol
Exact Mass294.12
IUPAC Name3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene
SMILESCCCC(C#Cc1ccccc1)/C=C(\Cl)c1ccccc1
InChIInChI=1S/C20H19Cl/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)19-12-7-4-8-13-19/h3-8,10-13,16,18H,2,9H2,1H3/b20-16-
InChIKeyDAVGTDARFCVUTD-SILNSSARSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.83
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene?
The IUPAC name of 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene (CID 101479157) is 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene.
What is the SMILES notation for 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene?
The canonical SMILES for 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene is CCCC(C#Cc1ccccc1)/C=C(\Cl)c1ccccc1.
What is the InChIKey of 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene?
The InChIKey is DAVGTDARFCVUTD-SILNSSARSA-N. The full InChI is InChI=1S/C20H19Cl/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)19-12-7-4-8-13-19/h3-8,10-13,16,18H,2,9H2,1H3/b20-16-.
What are the key properties of 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene?
3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene has a molecular weight of 294.83 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene is sourced from PubChem (CID 101479157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).