1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene

C20H22O3 — CID 46856212

IUPAC1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
SMILESCOc1ccc(C(C)(C)C#Cc2ccccc2)c(OC)c1OC
InChIInChI=1S/C20H22O3/c1-20(2,14-13-15-9-7-6-8-10-15)16-11-12-17(21-3)19(23-5)18(16)22-4/h6-12H,1-5H3
InChIKeyAPTCASIVPWGZMZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.04
Rot. Bonds4

About 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene

1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene (PubChem CID 46856212) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
PubChem CID46856212
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
SMILESCOc1ccc(C(C)(C)C#Cc2ccccc2)c(OC)c1OC
InChIInChI=1S/C20H22O3/c1-20(2,14-13-15-9-7-6-8-10-15)16-11-12-17(21-3)19(23-5)18(16)22-4/h6-12H,1-5H3
InChIKeyAPTCASIVPWGZMZ-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
CID 70447314
3-methyl-3-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 79837719
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 79837541
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 146003165
(2R)-1-iodo-2-(methoxymethyl)-4-phenylbut-3-yn-2-ol
CID 10710485
2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
CID 139963203
1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
CID 132588707
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene?
The IUPAC name of 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene (CID 46856212) is 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene is COc1ccc(C(C)(C)C#Cc2ccccc2)c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene?
The InChIKey is APTCASIVPWGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-20(2,14-13-15-9-7-6-8-10-15)16-11-12-17(21-3)19(23-5)18(16)22-4/h6-12H,1-5H3.
What are the key properties of 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene?
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene has a molecular weight of 310.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene is sourced from PubChem (CID 46856212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).