1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane

C37H46 — CID 58183979

IUPAC1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane
SMILESCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCCC4)c(C)c3)cc2C)cc1
InChIInChI=1S/C37H46/c1-7-30-14-16-32(17-15-30)35-21-20-34(27-29(35)5)37(8-2,9-3)33-19-18-31(28(4)26-33)22-25-36(6)23-12-10-11-13-24-36/h14-21,26-27H,7-13,23-24H2,1-6H3
InChIKeyBRCGBYMIUBTNKG-UHFFFAOYSA-N
MW490.78 g/mol
LogP10.35
Rot. Bonds6

About 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane

1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane (PubChem CID 58183979) has the molecular formula C37H46 and a molecular weight of 490.78 g/mol. Its IUPAC name is 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane.

Molecular Properties

Compound Name1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane
PubChem CID58183979
Molecular FormulaC37H46
Molecular Weight490.78 g/mol
Exact Mass490.36
IUPAC Name1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane
SMILESCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCCC4)c(C)c3)cc2C)cc1
InChIInChI=1S/C37H46/c1-7-30-14-16-32(17-15-30)35-21-20-34(27-29(35)5)37(8-2,9-3)33-19-18-31(28(4)26-33)22-25-36(6)23-12-10-11-13-24-36/h14-21,26-27H,7-13,23-24H2,1-6H3
InChIKeyBRCGBYMIUBTNKG-UHFFFAOYSA-N
XLogP10.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane?
The IUPAC name of 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane (CID 58183979) is 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane.
What is the SMILES notation for 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane?
The canonical SMILES for 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane is CCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCCC4)c(C)c3)cc2C)cc1.
What is the InChIKey of 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane?
The InChIKey is BRCGBYMIUBTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46/c1-7-30-14-16-32(17-15-30)35-21-20-34(27-29(35)5)37(8-2,9-3)33-19-18-31(28(4)26-33)22-25-36(6)23-12-10-11-13-24-36/h14-21,26-27H,7-13,23-24H2,1-6H3.
What are the key properties of 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane?
1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane has a molecular weight of 490.78 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane is sourced from PubChem (CID 58183979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).