[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

C31H24N2O6 — CID 90339906

IUPAC[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESCc1cccc(-c2cccc(NC(=O)c3ccc(Oc4cc5c(cc4C#N)C(OC(=O)O)CCO5)cc3)c2)c1
InChIInChI=1S/C31H24N2O6/c1-19-4-2-5-21(14-19)22-6-3-7-24(15-22)33-30(34)20-8-10-25(11-9-20)38-28-17-29-26(16-23(28)18-32)27(12-13-37-29)39-31(35)36/h2-11,14-17,27H,12-13H2,1H3,(H,33,34)(H,35,36)
InChIKeyIIOLRGIWOSIXNZ-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.10
Rot. Bonds6

About [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 90339906) has the molecular formula C31H24N2O6 and a molecular weight of 520.54 g/mol. Its IUPAC name is [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID90339906
Molecular FormulaC31H24N2O6
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESCc1cccc(-c2cccc(NC(=O)c3ccc(Oc4cc5c(cc4C#N)C(OC(=O)O)CCO5)cc3)c2)c1
InChIInChI=1S/C31H24N2O6/c1-19-4-2-5-21(14-19)22-6-3-7-24(15-22)33-30(34)20-8-10-25(11-9-20)38-28-17-29-26(16-23(28)18-32)27(12-13-37-29)39-31(35)36/h2-11,14-17,27H,12-13H2,1H3,(H,33,34)(H,35,36)
InChIKeyIIOLRGIWOSIXNZ-UHFFFAOYSA-N
XLogP7.10
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 89121438
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158338462
[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392723
6-cyano-7-[4-[(8-methoxyquinolin-3-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287399
6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339671
[6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340047
[6-chloro-7-[4-[2-(2,4-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077
[6-chloro-7-[4-[[5-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392738
6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
CID 44599584
6-cyano-7-[4-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322

Frequently Asked Questions

What is the IUPAC name of [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 90339906) is [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is Cc1cccc(-c2cccc(NC(=O)c3ccc(Oc4cc5c(cc4C#N)C(OC(=O)O)CCO5)cc3)c2)c1.
What is the InChIKey of [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is IIOLRGIWOSIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6/c1-19-4-2-5-21(14-19)22-6-3-7-24(15-22)33-30(34)20-8-10-25(11-9-20)38-28-17-29-26(16-23(28)18-32)27(12-13-37-29)39-31(35)36/h2-11,14-17,27H,12-13H2,1H3,(H,33,34)(H,35,36).
What are the key properties of [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 520.54 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 90339906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).