2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane

C26H30O4 — CID 143993570

IUPAC2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane
SMILESCC.COc1cccc(/C=C/c2oc3ccccc3c(=O)c2C)c1OC1CCCC1
InChIInChI=1S/C24H24O4.C2H6/c1-16-20(28-21-12-6-5-11-19(21)23(16)25)15-14-17-8-7-13-22(26-2)24(17)27-18-9-3-4-10-18;1-2/h5-8,11-15,18H,3-4,9-10H2,1-2H3;1-2H3/b15-14+;
InChIKeyIDIIBIPSXKWQGL-WPDLWGESSA-N
MW406.52 g/mol
LogP6.63
Rot. Bonds5

About 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane

2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane (PubChem CID 143993570) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane.

Molecular Properties

Compound Name2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane
PubChem CID143993570
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane
SMILESCC.COc1cccc(/C=C/c2oc3ccccc3c(=O)c2C)c1OC1CCCC1
InChIInChI=1S/C24H24O4.C2H6/c1-16-20(28-21-12-6-5-11-19(21)23(16)25)15-14-17-8-7-13-22(26-2)24(17)27-18-9-3-4-10-18;1-2/h5-8,11-15,18H,3-4,9-10H2,1-2H3;1-2H3/b15-14+;
InChIKeyIDIIBIPSXKWQGL-WPDLWGESSA-N
XLogP6.63
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane?
The IUPAC name of 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane (CID 143993570) is 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane.
What is the SMILES notation for 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane?
The canonical SMILES for 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane is CC.COc1cccc(/C=C/c2oc3ccccc3c(=O)c2C)c1OC1CCCC1.
What is the InChIKey of 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane?
The InChIKey is IDIIBIPSXKWQGL-WPDLWGESSA-N. The full InChI is InChI=1S/C24H24O4.C2H6/c1-16-20(28-21-12-6-5-11-19(21)23(16)25)15-14-17-8-7-13-22(26-2)24(17)27-18-9-3-4-10-18;1-2/h5-8,11-15,18H,3-4,9-10H2,1-2H3;1-2H3/b15-14+;.
What are the key properties of 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane?
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane has a molecular weight of 406.52 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane is sourced from PubChem (CID 143993570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).