(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C19H19IN2O4 — CID 2196770

IUPAC(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C19H19IN2O4/c1-19(2)6-12(23)16-14(7-19)26-18(22)10(8-21)15(16)9-4-11(20)17(24)13(5-9)25-3/h4-5,15,24H,6-7,22H2,1-3H3/t15-/m0/s1
InChIKeyAQCSNRYSMSXKFM-HNNXBMFYSA-N
MW466.28 g/mol
LogP3.46
Rot. Bonds2

About (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2196770) has the molecular formula C19H19IN2O4 and a molecular weight of 466.28 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2196770
Molecular FormulaC19H19IN2O4
Molecular Weight466.28 g/mol
Exact Mass466.04
IUPAC Name(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C19H19IN2O4/c1-19(2)6-12(23)16-14(7-19)26-18(22)10(8-21)15(16)9-4-11(20)17(24)13(5-9)25-3/h4-5,15,24H,6-7,22H2,1-3H3/t15-/m0/s1
InChIKeyAQCSNRYSMSXKFM-HNNXBMFYSA-N
XLogP3.46
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
(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
2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 122228234
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
(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
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2196770) is (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O.
What is the InChIKey of (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is AQCSNRYSMSXKFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19IN2O4/c1-19(2)6-12(23)16-14(7-19)26-18(22)10(8-21)15(16)9-4-11(20)17(24)13(5-9)25-3/h4-5,15,24H,6-7,22H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 466.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2196770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).