CID 177426937

C33H27N3O4 — CID 177426937

IUPAC—
SMILESN#Cc1ccc(OC(=O)CN2c3ccccc3C3(OOC34C3CC5CC(C3)CC4C5)c3ccccc32)cc1C#N
InChIInChI=1S/C33H27N3O4/c34-17-22-9-10-26(16-23(22)18-35)38-31(37)19-36-29-7-3-1-5-27(29)33(28-6-2-4-8-30(28)36)32(39-40-33)24-12-20-11-21(14-24)15-25(32)13-20/h1-10,16,20-21,24-25H,11-15,19H2
InChIKeyDWSCUENDIKQBQO-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.89
Rot. Bonds3

About CID 177426937

CID 177426937 (PubChem CID 177426937) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol.

Molecular Properties

Compound NameCID 177426937
PubChem CID177426937
Molecular FormulaC33H27N3O4
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Name—
SMILESN#Cc1ccc(OC(=O)CN2c3ccccc3C3(OOC34C3CC5CC(C3)CC4C5)c3ccccc32)cc1C#N
InChIInChI=1S/C33H27N3O4/c34-17-22-9-10-26(16-23(22)18-35)38-31(37)19-36-29-7-3-1-5-27(29)33(28-6-2-4-8-30(28)36)32(39-40-33)24-12-20-11-21(14-24)15-25(32)13-20/h1-10,16,20-21,24-25H,11-15,19H2
InChIKeyDWSCUENDIKQBQO-UHFFFAOYSA-N
XLogP5.89
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177426937?
The IUPAC name of CID 177426937 (CID 177426937) is not available.
What is the SMILES notation for CID 177426937?
The canonical SMILES for CID 177426937 is N#Cc1ccc(OC(=O)CN2c3ccccc3C3(OOC34C3CC5CC(C3)CC4C5)c3ccccc32)cc1C#N.
What is the InChIKey of CID 177426937?
The InChIKey is DWSCUENDIKQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c34-17-22-9-10-26(16-23(22)18-35)38-31(37)19-36-29-7-3-1-5-27(29)33(28-6-2-4-8-30(28)36)32(39-40-33)24-12-20-11-21(14-24)15-25(32)13-20/h1-10,16,20-21,24-25H,11-15,19H2.
What are the key properties of CID 177426937?
CID 177426937 has a molecular weight of 529.60 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177426937 is sourced from PubChem (CID 177426937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).