1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene

C12H17ClO2 — CID 86112435

IUPAC1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(C)OCCCCl)cc1
InChIInChI=1S/C12H17ClO2/c1-10(15-9-3-8-13)11-4-6-12(14-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPYSRJERPSDNDPS-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene

1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene (PubChem CID 86112435) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene
PubChem CID86112435
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(C)OCCCCl)cc1
InChIInChI=1S/C12H17ClO2/c1-10(15-9-3-8-13)11-4-6-12(14-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPYSRJERPSDNDPS-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
2-methoxy-6-[1-[3-(4-methoxyphenyl)propoxy]ethyl]naphthalene
CID 156596309
1-(3-chloropropoxy)-4-[(4-methoxyphenyl)methyl]benzene
CID 144539206
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene?
The IUPAC name of 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene (CID 86112435) is 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene is COc1ccc(C(C)OCCCCl)cc1.
What is the InChIKey of 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene?
The InChIKey is PYSRJERPSDNDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-10(15-9-3-8-13)11-4-6-12(14-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene?
1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene has a molecular weight of 228.72 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene is sourced from PubChem (CID 86112435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).