ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate

C23H24N2O4 — CID 18427863

IUPACethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O1
InChIInChI=1S/C23H24N2O4/c1-3-28-21(26)11-13-23(2)12-10-18-14-19(8-9-20(18)29-23)25-22(27)17-6-4-16(15-24)5-7-17/h4-9,14H,3,10-13H2,1-2H3,(H,25,27)
InChIKeyQAFHFFUIXVZEGZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.24
Rot. Bonds6

About ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate

ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate (PubChem CID 18427863) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
PubChem CID18427863
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O1
InChIInChI=1S/C23H24N2O4/c1-3-28-21(26)11-13-23(2)12-10-18-14-19(8-9-20(18)29-23)25-22(27)17-6-4-16(15-24)5-7-17/h4-9,14H,3,10-13H2,1-2H3,(H,25,27)
InChIKeyQAFHFFUIXVZEGZ-UHFFFAOYSA-N
XLogP4.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 19700589
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
CID 70051041
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19697981
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
N-(4-amino-3-bromophenyl)-4-cyanobenzamide
CID 82861639
propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate (CID 18427863) is ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate is CCOC(=O)CCC1(C)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O1.
What is the InChIKey of ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate?
The InChIKey is QAFHFFUIXVZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-28-21(26)11-13-23(2)12-10-18-14-19(8-9-20(18)29-23)25-22(27)17-6-4-16(15-24)5-7-17/h4-9,14H,3,10-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate?
ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate has a molecular weight of 392.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate is sourced from PubChem (CID 18427863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).