1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene

C22H30O2 — CID 124824625

IUPAC1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
SMILESCC[C@H]([C@H](C)c1ccc(OC)cc1)[C@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C22H30O2/c1-6-21(16(3)17-8-12-19(23-4)13-9-17)22(7-2)18-10-14-20(24-5)15-11-18/h8-16,21-22H,6-7H2,1-5H3/t16-,21-,22-/m1/s1
InChIKeyHRTJXPLKDGPKLQ-NPFVIJTESA-N
MW326.48 g/mol
LogP6.03
Rot. Bonds8

About 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene

1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene (PubChem CID 124824625) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
PubChem CID124824625
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
SMILESCC[C@H]([C@H](C)c1ccc(OC)cc1)[C@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C22H30O2/c1-6-21(16(3)17-8-12-19(23-4)13-9-17)22(7-2)18-10-14-20(24-5)15-11-18/h8-16,21-22H,6-7H2,1-5H3/t16-,21-,22-/m1/s1
InChIKeyHRTJXPLKDGPKLQ-NPFVIJTESA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
1-(1,1-dimethoxypropan-2-yl)-4-methoxybenzene
CID 13482611
methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate
CID 176574433
1-amino-3-(4-methoxyphenyl)butan-2-ol
CID 82076051
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
3-(4-methoxyphenyl)butan-2-amine
CID 54524041
(2S,3R)-3-(4-methoxyphenyl)butan-2-ol
CID 13481815
(2S)-2-(4-methoxyphenyl)butan-1-amine
CID 15215732
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898
1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene
CID 83932073

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene (CID 124824625) is 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene is CC[C@H]([C@H](C)c1ccc(OC)cc1)[C@H](CC)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene?
The InChIKey is HRTJXPLKDGPKLQ-NPFVIJTESA-N. The full InChI is InChI=1S/C22H30O2/c1-6-21(16(3)17-8-12-19(23-4)13-9-17)22(7-2)18-10-14-20(24-5)15-11-18/h8-16,21-22H,6-7H2,1-5H3/t16-,21-,22-/m1/s1.
What are the key properties of 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene?
1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene has a molecular weight of 326.48 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene is sourced from PubChem (CID 124824625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).