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

C23H24N2O5 — CID 139743788

IUPACbutyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O
InChIInChI=1S/C23H24N2O5/c1-2-3-10-29-21(26)11-17-14-30-20-9-8-18(12-19(20)22(17)27)25-23(28)16-6-4-15(13-24)5-7-16/h4-9,12,17,22,27H,2-3,10-11,14H2,1H3,(H,25,28)
InChIKeyUXJGFLLRQYRSFM-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.59
Rot. Bonds7

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

butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 139743788) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID139743788
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namebutyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O
InChIInChI=1S/C23H24N2O5/c1-2-3-10-29-21(26)11-17-14-30-20-9-8-18(12-19(20)22(17)27)25-23(28)16-6-4-15(13-24)5-7-16/h4-9,12,17,22,27H,2-3,10-11,14H2,1H3,(H,25,28)
InChIKeyUXJGFLLRQYRSFM-UHFFFAOYSA-N
XLogP3.59
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139805598
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
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-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70076983
4-butyl-N-[4-(4-cyanophenoxy)phenyl]benzamide
CID 44723465
4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate (CID 139743788) is butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate is CCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1O.
What is the InChIKey of butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is UXJGFLLRQYRSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-3-10-29-21(26)11-17-14-30-20-9-8-18(12-19(20)22(17)27)25-23(28)16-6-4-15(13-24)5-7-16/h4-9,12,17,22,27H,2-3,10-11,14H2,1H3,(H,25,28).
What are the key properties of butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate?
butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 408.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 139743788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).