12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one

C33H33NO3 — CID 4620182

IUPAC12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one
SMILESCCCCCCCOc1ccc(C2Nc3ccc4ccccc4c3C3c4ccccc4OC(=O)C23)cc1
InChIInChI=1S/C33H33NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)32-31-30(26-13-8-9-14-28(26)37-33(31)35)29-25-12-7-6-11-22(25)17-20-27(29)34-32/h6-9,11-20,30-32,34H,2-5,10,21H2,1H3
InChIKeyRUFCKQPFHUWQQC-UHFFFAOYSA-N
MW491.63 g/mol
LogP8.02
Rot. Bonds8

About 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one

12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one (PubChem CID 4620182) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one.

Molecular Properties

Compound Name12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one
PubChem CID4620182
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one
SMILESCCCCCCCOc1ccc(C2Nc3ccc4ccccc4c3C3c4ccccc4OC(=O)C23)cc1
InChIInChI=1S/C33H33NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)32-31-30(26-13-8-9-14-28(26)37-33(31)35)29-25-12-7-6-11-22(25)17-20-27(29)34-32/h6-9,11-20,30-32,34H,2-5,10,21H2,1H3
InChIKeyRUFCKQPFHUWQQC-UHFFFAOYSA-N
XLogP8.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one?
The IUPAC name of 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one (CID 4620182) is 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one.
What is the SMILES notation for 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one?
The canonical SMILES for 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one is CCCCCCCOc1ccc(C2Nc3ccc4ccccc4c3C3c4ccccc4OC(=O)C23)cc1.
What is the InChIKey of 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one?
The InChIKey is RUFCKQPFHUWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)32-31-30(26-13-8-9-14-28(26)37-33(31)35)29-25-12-7-6-11-22(25)17-20-27(29)34-32/h6-9,11-20,30-32,34H,2-5,10,21H2,1H3.
What are the key properties of 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one?
12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one has a molecular weight of 491.63 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-heptoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-10-one is sourced from PubChem (CID 4620182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).