1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene

C16H17ClO2 — CID 173335600

IUPAC1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
SMILESCOc1cc(-c2ccccc2)ccc1OCCCCl
InChIInChI=1S/C16H17ClO2/c1-18-16-12-14(13-6-3-2-4-7-13)8-9-15(16)19-11-5-10-17/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyZBVHIPOUTVIRJC-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.37
Rot. Bonds6

About 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene

1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene (PubChem CID 173335600) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
PubChem CID173335600
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
SMILESCOc1cc(-c2ccccc2)ccc1OCCCCl
InChIInChI=1S/C16H17ClO2/c1-18-16-12-14(13-6-3-2-4-7-13)8-9-15(16)19-11-5-10-17/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyZBVHIPOUTVIRJC-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.37
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-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene
CID 39396728
2-[2-methoxy-4-(4-methoxyphenyl)phenoxy]ethanol
CID 145389562
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
2-[3-methoxy-4-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22686959
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
CID 175508385
CID 175508385
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
2-butoxy-5-phenylaniline
CID 54853554

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene?
The IUPAC name of 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene (CID 173335600) is 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene.
What is the SMILES notation for 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene?
The canonical SMILES for 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene is COc1cc(-c2ccccc2)ccc1OCCCCl.
What is the InChIKey of 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene?
The InChIKey is ZBVHIPOUTVIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-18-16-12-14(13-6-3-2-4-7-13)8-9-15(16)19-11-5-10-17/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene?
1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene has a molecular weight of 276.76 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene is sourced from PubChem (CID 173335600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).