1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene

C17H17ClO — CID 11821764

IUPAC1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17H,1,6,13H2
InChIKeyWNIDDQYXKWWYGR-UHFFFAOYSA-N
MW272.78 g/mol
LogP5.17
Rot. Bonds6

About 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene

1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene (PubChem CID 11821764) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene
PubChem CID11821764
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17H,1,6,13H2
InChIKeyWNIDDQYXKWWYGR-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.78
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene?
The IUPAC name of 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene (CID 11821764) is 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene?
The canonical SMILES for 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene is C=CCC(OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene?
The InChIKey is WNIDDQYXKWWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17H,1,6,13H2.
What are the key properties of 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene?
1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene has a molecular weight of 272.78 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-phenylmethoxybut-3-enyl)benzene is sourced from PubChem (CID 11821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).