17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C32H25NO3 — CID 2898130

IUPAC17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)c1C
InChIInChI=1S/C32H25NO3/c1-18-8-7-13-26(19(18)2)36-21-16-14-20(15-17-21)33-31(34)29-27-22-9-3-4-10-23(22)28(30(29)32(33)35)25-12-6-5-11-24(25)27/h3-17,27-30H,1-2H3
InChIKeyGCSVLEUJESKFKL-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.49
Rot. Bonds3

About 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2898130) has the molecular formula C32H25NO3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2898130
Molecular FormulaC32H25NO3
Molecular Weight471.56 g/mol
Exact Mass471.18
IUPAC Name17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)c1C
InChIInChI=1S/C32H25NO3/c1-18-8-7-13-26(19(18)2)36-21-16-14-20(15-17-21)33-31(34)29-27-22-9-3-4-10-23(22)28(30(29)32(33)35)25-12-6-5-11-24(25)27/h3-17,27-30H,1-2H3
InChIKeyGCSVLEUJESKFKL-UHFFFAOYSA-N
XLogP6.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2898130) is 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1cccc(Oc2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)c1C.
What is the InChIKey of 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is GCSVLEUJESKFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO3/c1-18-8-7-13-26(19(18)2)36-21-16-14-20(15-17-21)33-31(34)29-27-22-9-3-4-10-23(22)28(30(29)32(33)35)25-12-6-5-11-24(25)27/h3-17,27-30H,1-2H3.
What are the key properties of 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 471.56 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2898130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).