propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate

C22H22N2O5 — CID 139743792

IUPACpropyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O
InChIInChI=1S/C22H22N2O5/c1-2-9-28-20(25)10-16-13-29-19-8-7-17(11-18(19)21(16)26)24-22(27)15-5-3-14(12-23)4-6-15/h3-8,11,16,21,26H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyFERWQRLSDMYVRG-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.20
Rot. Bonds6

About propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate

propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 139743792) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID139743792
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namepropyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O
InChIInChI=1S/C22H22N2O5/c1-2-9-28-20(25)10-16-13-29-19-8-7-17(11-18(19)21(16)26)24-22(27)15-5-3-14(12-23)4-6-15/h3-8,11,16,21,26H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyFERWQRLSDMYVRG-UHFFFAOYSA-N
XLogP3.20
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate with MolForge

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Related Compounds

butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743788
propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139805598
2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19697981
ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805610
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
CID 18427863
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate (CID 139743792) is propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate is CCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O.
What is the InChIKey of propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is FERWQRLSDMYVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-9-28-20(25)10-16-13-29-19-8-7-17(11-18(19)21(16)26)24-22(27)15-5-3-14(12-23)4-6-15/h3-8,11,16,21,26H,2,9-10,13H2,1H3,(H,24,27).
What are the key properties of propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 394.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 139743792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).