CID 72737331

C28H31NO4 — CID 72737331

IUPAC—
SMILESCCOC(=O)CN1c2ccccc2C2(OOC23C2CC4CC(C2)CC3C4)c2c(C)cccc21
InChIInChI=1S/C28H31NO4/c1-3-31-25(30)16-29-23-9-5-4-8-22(23)28(26-17(2)7-6-10-24(26)29)27(32-33-28)20-12-18-11-19(14-20)15-21(27)13-18/h4-10,18-21H,3,11-16H2,1-2H3
InChIKeyZHNKVOILYDJJCS-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.41
Rot. Bonds3

About CID 72737331

CID 72737331 (PubChem CID 72737331) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol.

Molecular Properties

Compound NameCID 72737331
PubChem CID72737331
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name—
SMILESCCOC(=O)CN1c2ccccc2C2(OOC23C2CC4CC(C2)CC3C4)c2c(C)cccc21
InChIInChI=1S/C28H31NO4/c1-3-31-25(30)16-29-23-9-5-4-8-22(23)28(26-17(2)7-6-10-24(26)29)27(32-33-28)20-12-18-11-19(14-20)15-21(27)13-18/h4-10,18-21H,3,11-16H2,1-2H3
InChIKeyZHNKVOILYDJJCS-UHFFFAOYSA-N
XLogP5.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72737331?
The IUPAC name of CID 72737331 (CID 72737331) is not available.
What is the SMILES notation for CID 72737331?
The canonical SMILES for CID 72737331 is CCOC(=O)CN1c2ccccc2C2(OOC23C2CC4CC(C2)CC3C4)c2c(C)cccc21.
What is the InChIKey of CID 72737331?
The InChIKey is ZHNKVOILYDJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-31-25(30)16-29-23-9-5-4-8-22(23)28(26-17(2)7-6-10-24(26)29)27(32-33-28)20-12-18-11-19(14-20)15-21(27)13-18/h4-10,18-21H,3,11-16H2,1-2H3.
What are the key properties of CID 72737331?
CID 72737331 has a molecular weight of 445.56 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72737331 is sourced from PubChem (CID 72737331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).