6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C28H24N2O5 — CID 67080891

IUPAC6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCN(C(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C28H24N2O5/c1-30(21-12-18-4-2-3-5-19(18)13-21)27(31)17-6-8-22(9-7-17)35-25-15-26-24(14-20(25)16-29)23(28(32)33)10-11-34-26/h2-9,14-15,21,23H,10-13H2,1H3,(H,32,33)
InChIKeyPUTIGNPCWSKVGX-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.54
Rot. Bonds5

About 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080891) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67080891
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCN(C(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C28H24N2O5/c1-30(21-12-18-4-2-3-5-19(18)13-21)27(31)17-6-8-22(9-7-17)35-25-15-26-24(14-20(25)16-29)23(28(32)33)10-11-34-26/h2-9,14-15,21,23H,10-13H2,1H3,(H,32,33)
InChIKeyPUTIGNPCWSKVGX-UHFFFAOYSA-N
XLogP4.54
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080891) is 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is CN(C(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1)C1Cc2ccccc2C1.
What is the InChIKey of 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is PUTIGNPCWSKVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-30(21-12-18-4-2-3-5-19(18)13-21)27(31)17-6-8-22(9-7-17)35-25-15-26-24(14-20(25)16-29)23(28(32)33)10-11-34-26/h2-9,14-15,21,23H,10-13H2,1H3,(H,32,33).
What are the key properties of 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).