4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile

C30H25NO4 — CID 67403591

IUPAC4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc(=O)c3ccccc3c2-c2ccc(C#N)cc2)c1OC1CCCC1
InChIInChI=1S/C30H25NO4/c1-33-27-12-6-7-22(29(27)34-23-8-2-3-9-23)17-18-26-28(21-15-13-20(19-31)14-16-21)24-10-4-5-11-25(24)30(32)35-26/h4-7,10-18,23H,2-3,8-9H2,1H3
InChIKeyXUBDLYDEMQDNRR-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.83
Rot. Bonds6

About 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile

4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile (PubChem CID 67403591) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
PubChem CID67403591
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc(=O)c3ccccc3c2-c2ccc(C#N)cc2)c1OC1CCCC1
InChIInChI=1S/C30H25NO4/c1-33-27-12-6-7-22(29(27)34-23-8-2-3-9-23)17-18-26-28(21-15-13-20(19-31)14-16-21)24-10-4-5-11-25(24)30(32)35-26/h4-7,10-18,23H,2-3,8-9H2,1H3
InChIKeyXUBDLYDEMQDNRR-UHFFFAOYSA-N
XLogP6.83
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile (CID 67403591) is 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile is COc1cccc(C=Cc2oc(=O)c3ccccc3c2-c2ccc(C#N)cc2)c1OC1CCCC1.
What is the InChIKey of 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile?
The InChIKey is XUBDLYDEMQDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c1-33-27-12-6-7-22(29(27)34-23-8-2-3-9-23)17-18-26-28(21-15-13-20(19-31)14-16-21)24-10-4-5-11-25(24)30(32)35-26/h4-7,10-18,23H,2-3,8-9H2,1H3.
What are the key properties of 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile?
4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile has a molecular weight of 463.53 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile is sourced from PubChem (CID 67403591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).