1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene

C22H24O — CID 177441906

IUPAC1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene
SMILESCOc1ccc(C(C#Cc2ccc(C)cc2)C2CCCC2)cc1
InChIInChI=1S/C22H24O/c1-17-7-9-18(10-8-17)11-16-22(19-5-3-4-6-19)20-12-14-21(23-2)15-13-20/h7-10,12-15,19,22H,3-6H2,1-2H3
InChIKeyUDZFXCKOTRXPGM-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.33
Rot. Bonds3

About 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene

1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene (PubChem CID 177441906) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene
PubChem CID177441906
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene
SMILESCOc1ccc(C(C#Cc2ccc(C)cc2)C2CCCC2)cc1
InChIInChI=1S/C22H24O/c1-17-7-9-18(10-8-17)11-16-22(19-5-3-4-6-19)20-12-14-21(23-2)15-13-20/h7-10,12-15,19,22H,3-6H2,1-2H3
InChIKeyUDZFXCKOTRXPGM-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclohexyl-2-(4-methylphenyl)acetonitrile
CID 51669423
1-cyclohexyl-3-(4-methoxyphenyl)-N-(1-phenylethyl)prop-2-yn-1-amine
CID 77194557
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
CID 58005185
1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19984230
1-(113C)methoxy-4-methylbenzene
CID 166176950
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
[cyclohexyl-(4-methoxyphenyl)methyl]hydrazine
CID 105190838
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene?
The IUPAC name of 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene (CID 177441906) is 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene is COc1ccc(C(C#Cc2ccc(C)cc2)C2CCCC2)cc1.
What is the InChIKey of 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene?
The InChIKey is UDZFXCKOTRXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-17-7-9-18(10-8-17)11-16-22(19-5-3-4-6-19)20-12-14-21(23-2)15-13-20/h7-10,12-15,19,22H,3-6H2,1-2H3.
What are the key properties of 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene?
1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene has a molecular weight of 304.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene is sourced from PubChem (CID 177441906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).