benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate

C20H20N2O4 — CID 67796783

IUPACbenzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
SMILESCC1(C)Oc2ccc(C#N)cc2C(O)C1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-19(2)20(22,18(24)25-12-13-6-4-3-5-7-13)17(23)15-10-14(11-21)8-9-16(15)26-19/h3-10,17,23H,12,22H2,1-2H3
InChIKeyIFMIQPOSOSRYQY-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.20
Rot. Bonds3

About benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate

benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate (PubChem CID 67796783) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
PubChem CID67796783
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebenzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
SMILESCC1(C)Oc2ccc(C#N)cc2C(O)C1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-19(2)20(22,18(24)25-12-13-6-4-3-5-7-13)17(23)15-10-14(11-21)8-9-16(15)26-19/h3-10,17,23H,12,22H2,1-2H3
InChIKeyIFMIQPOSOSRYQY-UHFFFAOYSA-N
XLogP2.20
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
CID 54513030
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
CID 10717117
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
CID 23184311
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
CID 10670721
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate?
The IUPAC name of benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate (CID 67796783) is benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate.
What is the SMILES notation for benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate?
The canonical SMILES for benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate is CC1(C)Oc2ccc(C#N)cc2C(O)C1(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate?
The InChIKey is IFMIQPOSOSRYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-19(2)20(22,18(24)25-12-13-6-4-3-5-7-13)17(23)15-10-14(11-21)8-9-16(15)26-19/h3-10,17,23H,12,22H2,1-2H3.
What are the key properties of benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate?
benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 67796783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).