6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C30H26N2O5 — CID 126710136

About 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 126710136) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 126710136
• Molecular Formula: C30H26N2O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.18
• IUPAC Name: 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: N#Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc4c(c3)C=CCC4)cc1)OCCC2C(=O)O
• InChI: InChI=1S/C30H26N2O5/c31-18-23-16-26-25(30(34)35)12-14-36-28(26)17-27(23)37-24-9-7-21(8-10-24)29(33)32-13-11-19-5-6-20-3-1-2-4-22(20)15-19/h2,4-10,15-17,25H,1,3,11-14H2,(H,32,33)(H,34,35)
• InChIKey: CKABCZMBFCHGRU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 126710136) is 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is N#Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc4c(c3)C=CCC4)cc1)OCCC2C(=O)O.

What is the InChIKey of 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is CKABCZMBFCHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c31-18-23-16-26-25(30(34)35)12-14-36-28(26)17-27(23)37-24-9-7-21(8-10-24)29(33)32-13-11-19-5-6-20-3-1-2-4-22(20)15-19/h2,4-10,15-17,25H,1,3,11-14H2,(H,32,33)(H,34,35).

What are the key properties of 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 126710136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).