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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Related Compounds

4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
CID 58184106
trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentyl]oxysilane
CID 88968232
carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
CID 158168055
1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol
CID 88968188
4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol
CID 88968242
[4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane
CID 58183965
2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
1-[2-(2-methyl-4-propylphenyl)ethynyl]cyclohexan-1-ol
CID 143366321
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11294162
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483412
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 11785116
4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 159442164

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).