4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene

C22H28O4 — CID 166441849

IUPAC4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
SMILESCOc1ccc([C@H]2[C@H](C)[C@@H](C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m1/s1
InChIKeyIOTXFXWARGNLEJ-LPINMEDASA-N
MW356.46 g/mol
LogP4.87
Rot. Bonds6

About 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene

4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene (PubChem CID 166441849) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
PubChem CID166441849
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
SMILESCOc1ccc([C@H]2[C@H](C)[C@@H](C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m1/s1
InChIKeyIOTXFXWARGNLEJ-LPINMEDASA-N
XLogP4.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
CID 70401013
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10806312
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
4-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
CID 51694144
5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102353917
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 163044948
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 131751451

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene (CID 166441849) is 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene is COc1ccc([C@H]2[C@H](C)[C@@H](C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene?
The InChIKey is IOTXFXWARGNLEJ-LPINMEDASA-N. The full InChI is InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m1/s1.
What are the key properties of 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene?
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene has a molecular weight of 356.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 166441849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).