1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene

C18H20Cl2O2 — CID 125465408

IUPAC1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
SMILESCOc1ccc([C@H](Cl)CC[C@H](Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H20Cl2O2/c1-21-15-7-3-13(4-8-15)17(19)11-12-18(20)14-5-9-16(22-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18+
InChIKeyWRPNIIFTLNJZAV-HDICACEKSA-N
MW339.26 g/mol
LogP5.74
Rot. Bonds7

About 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene

1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene (PubChem CID 125465408) has the molecular formula C18H20Cl2O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
PubChem CID125465408
Molecular FormulaC18H20Cl2O2
Molecular Weight339.26 g/mol
Exact Mass338.08
IUPAC Name1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
SMILESCOc1ccc([C@H](Cl)CC[C@H](Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H20Cl2O2/c1-21-15-7-3-13(4-8-15)17(19)11-12-18(20)14-5-9-16(22-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18+
InChIKeyWRPNIIFTLNJZAV-HDICACEKSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.26
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
CID 63429185
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
chloro-(4-methoxyphenyl)methanol
CID 130923369
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165
1-[2-chloro-2-(4-methoxyphenyl)ethyl]-4-methylpiperazine
CID 82214808
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249
1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
CID 63431732
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene (CID 125465408) is 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene is COc1ccc([C@H](Cl)CC[C@H](Cl)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The InChIKey is WRPNIIFTLNJZAV-HDICACEKSA-N. The full InChI is InChI=1S/C18H20Cl2O2/c1-21-15-7-3-13(4-8-15)17(19)11-12-18(20)14-5-9-16(22-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18+.
What are the key properties of 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene?
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene has a molecular weight of 339.26 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene is sourced from PubChem (CID 125465408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).