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

C24H26N2O5 — CID 139805598

IUPACpropan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCOC1c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OCC1CC(=O)OC(C)C
InChIInChI=1S/C24H26N2O5/c1-4-29-23-18(11-22(27)31-15(2)3)14-30-21-10-9-19(12-20(21)23)26-24(28)17-7-5-16(13-25)6-8-17/h5-10,12,15,18,23H,4,11,14H2,1-3H3,(H,26,28)
InChIKeyVBGVQCMVGBUKOI-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.24
Rot. Bonds7

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

propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 139805598) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID139805598
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namepropan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCOC1c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OCC1CC(=O)OC(C)C
InChIInChI=1S/C24H26N2O5/c1-4-29-23-18(11-22(27)31-15(2)3)14-30-21-10-9-19(12-20(21)23)26-24(28)17-7-5-16(13-25)6-8-17/h5-10,12,15,18,23H,4,11,14H2,1-3H3,(H,26,28)
InChIKeyVBGVQCMVGBUKOI-UHFFFAOYSA-N
XLogP4.24
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743788
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-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
CID 18427863
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
CID 70051041
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate (CID 139805598) is propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate is CCOC1c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OCC1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is VBGVQCMVGBUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-29-23-18(11-22(27)31-15(2)3)14-30-21-10-9-19(12-20(21)23)26-24(28)17-7-5-16(13-25)6-8-17/h5-10,12,15,18,23H,4,11,14H2,1-3H3,(H,26,28).
What are the key properties of propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate?
propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 422.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 139805598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).