3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile

C15H18ClNO3 — CID 134397956

IUPAC3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile
SMILESCOc1cc(C2(C#N)CCOC2)ccc1OCCCCl
InChIInChI=1S/C15H18ClNO3/c1-18-14-9-12(15(10-17)5-8-19-11-15)3-4-13(14)20-7-2-6-16/h3-4,9H,2,5-8,11H2,1H3
InChIKeyIWQIFRIESDGCIK-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.88
Rot. Bonds6

About 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile

3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile (PubChem CID 134397956) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile
PubChem CID134397956
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile
SMILESCOc1cc(C2(C#N)CCOC2)ccc1OCCCCl
InChIInChI=1S/C15H18ClNO3/c1-18-14-9-12(15(10-17)5-8-19-11-15)3-4-13(14)20-7-2-6-16/h3-4,9H,2,5-8,11H2,1H3
InChIKeyIWQIFRIESDGCIK-UHFFFAOYSA-N
XLogP2.88
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
CID 177063760
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile (CID 134397956) is 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile is COc1cc(C2(C#N)CCOC2)ccc1OCCCCl.
What is the InChIKey of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile?
The InChIKey is IWQIFRIESDGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-18-14-9-12(15(10-17)5-8-19-11-15)3-4-13(14)20-7-2-6-16/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile?
3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile has a molecular weight of 295.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile is sourced from PubChem (CID 134397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).