ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate

C24H24ClNO4 — CID 17370266

IUPACethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2ccc(Cl)cc2)C23CCCCC2C1c1ccccc1O3
InChIInChI=1S/C24H24ClNO4/c1-2-29-23(28)21-20-17-7-3-4-9-19(17)30-24(14-6-5-8-18(20)24)26(22(21)27)16-12-10-15(25)11-13-16/h3-4,7,9-13,18,20-21H,2,5-6,8,14H2,1H3
InChIKeyUOKCUNRWHMYJNA-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.93
Rot. Bonds3

About ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate

ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate (PubChem CID 17370266) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate.

Molecular Properties

Compound Nameethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate
PubChem CID17370266
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Nameethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2ccc(Cl)cc2)C23CCCCC2C1c1ccccc1O3
InChIInChI=1S/C24H24ClNO4/c1-2-29-23(28)21-20-17-7-3-4-9-19(17)30-24(14-6-5-8-18(20)24)26(22(21)27)16-12-10-15(25)11-13-16/h3-4,7,9-13,18,20-21H,2,5-6,8,14H2,1H3
InChIKeyUOKCUNRWHMYJNA-UHFFFAOYSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate with MolForge

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Related Compounds

ethyl (1R,9S,13S)-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98351434
(1R,9R,10S,17S)-15-methyl-N-(2-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124775856
(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 11874583
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
ethyl (1S,9R,13S)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 6591856
ethyl (1S,9S,13R)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 7125841
ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate
CID 6984581
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate
CID 162809614

Frequently Asked Questions

What is the IUPAC name of ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate?
The IUPAC name of ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate (CID 17370266) is ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate.
What is the SMILES notation for ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate?
The canonical SMILES for ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate is CCOC(=O)C1C(=O)N(c2ccc(Cl)cc2)C23CCCCC2C1c1ccccc1O3.
What is the InChIKey of ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate?
The InChIKey is UOKCUNRWHMYJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-2-29-23(28)21-20-17-7-3-4-9-19(17)30-24(14-6-5-8-18(20)24)26(22(21)27)16-12-10-15(25)11-13-16/h3-4,7,9-13,18,20-21H,2,5-6,8,14H2,1H3.
What are the key properties of ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate?
ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate has a molecular weight of 425.91 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-(4-chlorophenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxylate is sourced from PubChem (CID 17370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).