4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate

C20H22N3O6- — CID 163121137

IUPAC4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate
SMILESCCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(N(O)O)c1[O-]
InChIInChI=1S/C20H23N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25-27H,4,7-8,22H2,1-3H3/p-1/t16-/m0/s1
InChIKeyUUYNLESYUWKODH-INIZCTEOSA-M
MW400.41 g/mol
LogP2.19
Rot. Bonds4

About 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate

4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate (PubChem CID 163121137) has the molecular formula C20H22N3O6- and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate.

Molecular Properties

Compound Name4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate
PubChem CID163121137
Molecular FormulaC20H22N3O6-
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate
SMILESCCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(N(O)O)c1[O-]
InChIInChI=1S/C20H23N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25-27H,4,7-8,22H2,1-3H3/p-1/t16-/m0/s1
InChIKeyUUYNLESYUWKODH-INIZCTEOSA-M
XLogP2.19
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]acetic acid
CID 5031652
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 5154289
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 4007959
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4045389
(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2196770
(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
(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51852462
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
CID 51852535

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate?
The IUPAC name of 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate (CID 163121137) is 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate.
What is the SMILES notation for 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate?
The canonical SMILES for 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate is CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(N(O)O)c1[O-].
What is the InChIKey of 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate?
The InChIKey is UUYNLESYUWKODH-INIZCTEOSA-M. The full InChI is InChI=1S/C20H23N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25-27H,4,7-8,22H2,1-3H3/p-1/t16-/m0/s1.
What are the key properties of 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate?
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate has a molecular weight of 400.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate is sourced from PubChem (CID 163121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).