[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone

C43H46O2 — CID 154967697

IUPAC[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(Oc2cc(C)c(CCc3cc(C)c(C)cc3C)cc2Cc2cc(C(=O)c3ccc(C)c(C)c3)ccc2C)cc1C
InChIInChI=1S/C43H46O2/c1-26-10-13-37(20-30(26)5)43(44)38-14-11-28(3)39(24-38)25-40-23-36(16-15-35-19-31(6)29(4)18-33(35)8)34(9)22-42(40)45-41-17-12-27(2)32(7)21-41/h10-14,17-24H,15-16,25H2,1-9H3
InChIKeyPXGKKZSQJCHZTD-UHFFFAOYSA-N
MW594.84 g/mol
LogP10.86
Rot. Bonds9

About [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone

[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone (PubChem CID 154967697) has the molecular formula C43H46O2 and a molecular weight of 594.84 g/mol. Its IUPAC name is [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone
PubChem CID154967697
Molecular FormulaC43H46O2
Molecular Weight594.84 g/mol
Exact Mass594.35
IUPAC Name[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(Oc2cc(C)c(CCc3cc(C)c(C)cc3C)cc2Cc2cc(C(=O)c3ccc(C)c(C)c3)ccc2C)cc1C
InChIInChI=1S/C43H46O2/c1-26-10-13-37(20-30(26)5)43(44)38-14-11-28(3)39(24-38)25-40-23-36(16-15-35-19-31(6)29(4)18-33(35)8)34(9)22-42(40)45-41-17-12-27(2)32(7)21-41/h10-14,17-24H,15-16,25H2,1-9H3
InChIKeyPXGKKZSQJCHZTD-UHFFFAOYSA-N
XLogP10.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[5-(3,4-dimethylphenoxy)-2-methylphenyl]ethyl]-2,4,5-trimethylbenzene
CID 131997714
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
1-[2-[4-(3,4-dimethylphenoxy)-2-methylphenyl]ethyl]-2,4,5-trimethylbenzene
CID 131997847
(3,4-dimethylphenyl)-[4-(4-methoxyphenoxy)-3-methylphenyl]methanone
CID 59022177
tetrakis(bis(3,4-dimethylphenyl)methanone);tetrakis(4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene);tris(4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene)
CID 157174733
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
(3,4-dimethylphenyl)-[4-[(2,3-dimethylphenyl)methyl]phenyl]methanone
CID 143897039
1-[2-[5-(3,4-dimethylphenoxy)-2-methylphenyl]ethyl]-4-[2-(3,4-dimethylphenyl)propan-2-yl]-2-methylbenzene
CID 170268037
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone (CID 154967697) is [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone is Cc1ccc(Oc2cc(C)c(CCc3cc(C)c(C)cc3C)cc2Cc2cc(C(=O)c3ccc(C)c(C)c3)ccc2C)cc1C.
What is the InChIKey of [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone?
The InChIKey is PXGKKZSQJCHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O2/c1-26-10-13-37(20-30(26)5)43(44)38-14-11-28(3)39(24-38)25-40-23-36(16-15-35-19-31(6)29(4)18-33(35)8)34(9)22-42(40)45-41-17-12-27(2)32(7)21-41/h10-14,17-24H,15-16,25H2,1-9H3.
What are the key properties of [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone?
[3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone has a molecular weight of 594.84 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,4-dimethylphenoxy)-4-methyl-5-[2-(2,4,5-trimethylphenyl)ethyl]phenyl]methyl]-4-methylphenyl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 154967697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).