1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene

C17H17ClO — CID 23150283

IUPAC1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
SMILESClCCCOc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H17ClO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-12H,4,13-14H2/b8-7+
InChIKeyPFPHXCMWPZAAQP-BQYQJAHWSA-N
MW272.78 g/mol
LogP4.86
Rot. Bonds6

About 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene

1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene (PubChem CID 23150283) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
PubChem CID23150283
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
SMILESClCCCOc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H17ClO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-12H,4,13-14H2/b8-7+
InChIKeyPFPHXCMWPZAAQP-BQYQJAHWSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpentoxy)-4-[(E)-2-phenylethenyl]benzene
CID 118960625
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
5-phenoxypent-1-enylbenzene
CID 173201484
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
2-(3-chloropropoxy)ethoxybenzene
CID 24689326
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene (CID 23150283) is 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene is ClCCCOc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene?
The InChIKey is PFPHXCMWPZAAQP-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17ClO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-12H,4,13-14H2/b8-7+.
What are the key properties of 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene?
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene has a molecular weight of 272.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 23150283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).