1,2,3-trimethoxy-4-(2-phenylethynyl)benzene

C17H16O3 — CID 101461582

IUPAC1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
SMILESCOc1ccc(C#Cc2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H16O3/c1-18-15-12-11-14(16(19-2)17(15)20-3)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3
InChIKeyPFHZYQBGCXTJTQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.11
Rot. Bonds3

About 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene

1,2,3-trimethoxy-4-(2-phenylethynyl)benzene (PubChem CID 101461582) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
PubChem CID101461582
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
SMILESCOc1ccc(C#Cc2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H16O3/c1-18-15-12-11-14(16(19-2)17(15)20-3)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3
InChIKeyPFHZYQBGCXTJTQ-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.11
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

2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
CID 139963203
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
CID 116791053
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
CID 46856212
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
3-(4-methoxynaphthalen-1-yl)prop-2-yn-1-amine
CID 60801670

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene?
The IUPAC name of 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene (CID 101461582) is 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene is COc1ccc(C#Cc2ccccc2)c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene?
The InChIKey is PFHZYQBGCXTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-18-15-12-11-14(16(19-2)17(15)20-3)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3.
What are the key properties of 1,2,3-trimethoxy-4-(2-phenylethynyl)benzene?
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene has a molecular weight of 268.31 g/mol, XLogP of 3.11, 3 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-phenylethynyl)benzene is sourced from PubChem (CID 101461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).