2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide

C26H25N3O5 — CID 1132567

IUPAC2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H25N3O5/c1-2-32-22-13-16(11-12-20(22)33-15-23(31)29-17-7-4-3-5-8-17)24-18(14-27)26(28)34-21-10-6-9-19(30)25(21)24/h3-5,7-8,11-13,24H,2,6,9-10,15,28H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyCGECBZVNDJGHCH-XMMPIXPASA-N
MW459.50 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 1132567) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID1132567
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H25N3O5/c1-2-32-22-13-16(11-12-20(22)33-15-23(31)29-17-7-4-3-5-8-17)24-18(14-27)26(28)34-21-10-6-9-19(30)25(21)24/h3-5,7-8,11-13,24H,2,6,9-10,15,28H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyCGECBZVNDJGHCH-XMMPIXPASA-N
XLogP3.92
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide with MolForge

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Related Compounds

(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1113522
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-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3154891
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5036268
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]acetic acid
CID 5031652
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 786218
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1112664
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 3991777
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 1132567) is 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is CGECBZVNDJGHCH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3O5/c1-2-32-22-13-16(11-12-20(22)33-15-23(31)29-17-7-4-3-5-8-17)24-18(14-27)26(28)34-21-10-6-9-19(30)25(21)24/h3-5,7-8,11-13,24H,2,6,9-10,15,28H2,1H3,(H,29,31)/t24-/m1/s1.
What are the key properties of 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide?
2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 459.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 1132567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).