[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate

C25H21ClN2O4 — CID 92848222

IUPAC[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-25(2)11-18(29)22-20(12-25)31-23(28)16(13-27)21(22)15-8-4-6-10-19(15)32-24(30)14-7-3-5-9-17(14)26/h3-10,21H,11-12,28H2,1-2H3/t21-/m1/s1
InChIKeyMICZJMKXTBYCKM-OAQYLSRUSA-N
MW448.91 g/mol
LogP5.01
Rot. Bonds3

About [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate

[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate (PubChem CID 92848222) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
PubChem CID92848222
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-25(2)11-18(29)22-20(12-25)31-23(28)16(13-27)21(22)15-8-4-6-10-19(15)32-24(30)14-7-3-5-9-17(14)26/h3-10,21H,11-12,28H2,1-2H3/t21-/m1/s1
InChIKeyMICZJMKXTBYCKM-OAQYLSRUSA-N
XLogP5.01
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 3960649
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 132509840
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate (CID 92848222) is [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate?
The InChIKey is MICZJMKXTBYCKM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-25(2)11-18(29)22-20(12-25)31-23(28)16(13-27)21(22)15-8-4-6-10-19(15)32-24(30)14-7-3-5-9-17(14)26/h3-10,21H,11-12,28H2,1-2H3/t21-/m1/s1.
What are the key properties of [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate?
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate has a molecular weight of 448.91 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 92848222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).