1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene

C19H16O — CID 135073387

IUPAC1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2ccccc2C=C2CC2)cc1
InChIInChI=1S/C19H16O/c1-20-19-12-9-15(10-13-19)8-11-17-4-2-3-5-18(17)14-16-6-7-16/h2-5,9-10,12-14H,6-7H2,1H3
InChIKeyRGMSEDOLMOMCRO-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.27
Rot. Bonds2

About 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene

1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 135073387) has the molecular formula C19H16O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID135073387
Molecular FormulaC19H16O
Molecular Weight260.34 g/mol
Exact Mass260.12
IUPAC Name1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2ccccc2C=C2CC2)cc1
InChIInChI=1S/C19H16O/c1-20-19-12-9-15(10-13-19)8-11-17-4-2-3-5-18(17)14-16-6-7-16/h2-5,9-10,12-14H,6-7H2,1H3
InChIKeyRGMSEDOLMOMCRO-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.27
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-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene (CID 135073387) is 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene is COc1ccc(C#Cc2ccccc2C=C2CC2)cc1.
What is the InChIKey of 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is RGMSEDOLMOMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O/c1-20-19-12-9-15(10-13-19)8-11-17-4-2-3-5-18(17)14-16-6-7-16/h2-5,9-10,12-14H,6-7H2,1H3.
What are the key properties of 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene?
1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 260.34 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 135073387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).