13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione

C23H17NO5 — CID 163668359

IUPAC13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1O)C(=O)OC3=O
InChIInChI=1S/C23H17NO5/c1-3-12-6-4-5-11(2)19(12)24-20(25)13-7-9-15-18-16(23(28)29-22(15)27)10-8-14(17(13)18)21(24)26/h4-10,20,25H,3H2,1-2H3
InChIKeyJAJWZPQOJPSWMP-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.67
Rot. Bonds2

About 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione

13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione (PubChem CID 163668359) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione.

Molecular Properties

Compound Name13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione
PubChem CID163668359
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1O)C(=O)OC3=O
InChIInChI=1S/C23H17NO5/c1-3-12-6-4-5-11(2)19(12)24-20(25)13-7-9-15-18-16(23(28)29-22(15)27)10-8-14(17(13)18)21(24)26/h4-10,20,25H,3H2,1-2H3
InChIKeyJAJWZPQOJPSWMP-UHFFFAOYSA-N
XLogP3.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione?
The IUPAC name of 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione (CID 163668359) is 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione.
What is the SMILES notation for 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione?
The canonical SMILES for 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione is CCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1O)C(=O)OC3=O.
What is the InChIKey of 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione?
The InChIKey is JAJWZPQOJPSWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-3-12-6-4-5-11(2)19(12)24-20(25)13-7-9-15-18-16(23(28)29-22(15)27)10-8-14(17(13)18)21(24)26/h4-10,20,25H,3H2,1-2H3.
What are the key properties of 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione?
13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione has a molecular weight of 387.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethyl-6-methylphenyl)-14-hydroxy-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione is sourced from PubChem (CID 163668359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).