1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene

C21H29FO2 — CID 159983929

IUPAC1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene
SMILESCOCCC(C)c1ccc(F)cc1.COCCCc1ccccc1
InChIInChI=1S/C11H15FO.C10H14O/c1-9(7-8-13-2)10-3-5-11(12)6-4-10;1-11-9-5-8-10-6-3-2-4-7-10/h3-6,9H,7-8H2,1-2H3;2-4,6-7H,5,8-9H2,1H3
InChIKeyOGCALGXMJRTLQD-UHFFFAOYSA-N
MW332.46 g/mol
LogP5.23
Rot. Bonds8

About 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene

1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene (PubChem CID 159983929) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene
PubChem CID159983929
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene
SMILESCOCCC(C)c1ccc(F)cc1.COCCCc1ccccc1
InChIInChI=1S/C11H15FO.C10H14O/c1-9(7-8-13-2)10-3-5-11(12)6-4-10;1-11-9-5-8-10-6-3-2-4-7-10/h3-6,9H,7-8H2,1-2H3;2-4,6-7H,5,8-9H2,1H3
InChIKeyOGCALGXMJRTLQD-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene?
The IUPAC name of 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene (CID 159983929) is 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene.
What is the SMILES notation for 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene?
The canonical SMILES for 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene is COCCC(C)c1ccc(F)cc1.COCCCc1ccccc1.
What is the InChIKey of 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene?
The InChIKey is OGCALGXMJRTLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.C10H14O/c1-9(7-8-13-2)10-3-5-11(12)6-4-10;1-11-9-5-8-10-6-3-2-4-7-10/h3-6,9H,7-8H2,1-2H3;2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene?
1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene has a molecular weight of 332.46 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(4-methoxybutan-2-yl)benzene;3-methoxypropylbenzene is sourced from PubChem (CID 159983929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).