5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene

C31H40O3 — CID 22900375

IUPAC5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(C)CC(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C31H40O3/c1-18(25-11-19(2)29(32-8)20(3)12-25)17-28(26-13-21(4)30(33-9)22(5)14-26)27-15-23(6)31(34-10)24(7)16-27/h11-16,18,28H,17H2,1-10H3
InChIKeyGYEBXEUVERZUIF-UHFFFAOYSA-N
MW460.66 g/mol
LogP7.89
Rot. Bonds8

About 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene

5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 22900375) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
PubChem CID22900375
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(C)CC(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C31H40O3/c1-18(25-11-19(2)29(32-8)20(3)12-25)17-28(26-13-21(4)30(33-9)22(5)14-26)27-15-23(6)31(34-10)24(7)16-27/h11-16,18,28H,17H2,1-10H3
InChIKeyGYEBXEUVERZUIF-UHFFFAOYSA-N
XLogP7.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83833912
(1R)-1-(4-methoxy-3,5-dimethylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171211631
2-(3,4-dimethoxy-5-methylphenyl)propan-1-amine
CID 117299386
2-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783199
2-(3-fluoro-4-methoxy-5-methylphenyl)propan-1-ol
CID 117287969
1-(4-methoxy-3,5-dimethylphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904878
3-(4-methoxy-3-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 117343733
2-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82395059
2-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 116964178
(1R)-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine;hydrochloride
CID 171211620
1-(4-methoxy-3,5-dimethylphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 83056700
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene (CID 22900375) is 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(C)CC(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)cc1C.
What is the InChIKey of 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is GYEBXEUVERZUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3/c1-18(25-11-19(2)29(32-8)20(3)12-25)17-28(26-13-21(4)30(33-9)22(5)14-26)27-15-23(6)31(34-10)24(7)16-27/h11-16,18,28H,17H2,1-10H3.
What are the key properties of 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene?
5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 460.66 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 22900375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).