1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene

C19H18O — CID 173237987

IUPAC1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene
SMILESCOC1(c2ccc(C#Cc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C19H18O/c1-15-4-3-5-17(14-15)7-6-16-8-10-18(11-9-16)19(20-2)12-13-19/h3-5,8-11,14H,12-13H2,1-2H3
InChIKeyLYUYJQGEFGCVIP-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.03
Rot. Bonds2

About 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene

1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene (PubChem CID 173237987) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene
PubChem CID173237987
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene
SMILESCOC1(c2ccc(C#Cc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C19H18O/c1-15-4-3-5-17(14-15)7-6-16-8-10-18(11-9-16)19(20-2)12-13-19/h3-5,8-11,14H,12-13H2,1-2H3
InChIKeyLYUYJQGEFGCVIP-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene (CID 173237987) is 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene is COC1(c2ccc(C#Cc3cccc(C)c3)cc2)CC1.
What is the InChIKey of 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene?
The InChIKey is LYUYJQGEFGCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-15-4-3-5-17(14-15)7-6-16-8-10-18(11-9-16)19(20-2)12-13-19/h3-5,8-11,14H,12-13H2,1-2H3.
What are the key properties of 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene?
1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene has a molecular weight of 262.35 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclopropyl)-4-[2-(3-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 173237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).