1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene

C17H19ClO3 — CID 19980783

IUPAC1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
SMILESClCCCOc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H19ClO3/c18-11-4-12-19-16-7-9-17(10-8-16)21-14-13-20-15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2
InChIKeyNVRPOXQJLVPQKX-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.15
Rot. Bonds9

About 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene

1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene (PubChem CID 19980783) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
PubChem CID19980783
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
SMILESClCCCOc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H19ClO3/c18-11-4-12-19-16-7-9-17(10-8-16)21-14-13-20-15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2
InChIKeyNVRPOXQJLVPQKX-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropoxy)ethoxybenzene
CID 24689326
1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
CID 23150283
2-(5-chloropentoxy)ethoxybenzene
CID 43348433
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
2-phenoxyethylmercury
CID 163598363
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
3-phenoxypropane-1-thiol
CID 18792707
2-phenoxyethyl hypobromite
CID 139931807
CID 58544227
CID 58544227
dichloro-bis(3-phenoxypropyl)-λ4-sulfane
CID 126763553

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene?
The IUPAC name of 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene (CID 19980783) is 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene?
The canonical SMILES for 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene is ClCCCOc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene?
The InChIKey is NVRPOXQJLVPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c18-11-4-12-19-16-7-9-17(10-8-16)21-14-13-20-15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2.
What are the key properties of 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene?
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene has a molecular weight of 306.79 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene is sourced from PubChem (CID 19980783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).