CID 173263599

C39H35N3NaO5 — CID 173263599

IUPAC—
SMILESCC(C)(CC(=NO)C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na]
InChIInChI=1S/C39H35N3O5.Na/c1-39(2,23-36(42-45)38(43)44)37(28-13-19-32(20-14-28)46-24-30-17-11-26-7-3-5-9-34(26)40-30)29-15-21-33(22-16-29)47-25-31-18-12-27-8-4-6-10-35(27)41-31;/h3-22,37,45H,23-25H2,1-2H3,(H,43,44);
InChIKeyXWCRQUFHXBCFBV-UHFFFAOYSA-N
MW648.72 g/mol
LogP8.02
Rot. Bonds12

About CID 173263599

CID 173263599 (PubChem CID 173263599) has the molecular formula C39H35N3NaO5 and a molecular weight of 648.72 g/mol.

Molecular Properties

Compound NameCID 173263599
PubChem CID173263599
Molecular FormulaC39H35N3NaO5
Molecular Weight648.72 g/mol
Exact Mass648.25
IUPAC Name—
SMILESCC(C)(CC(=NO)C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na]
InChIInChI=1S/C39H35N3O5.Na/c1-39(2,23-36(42-45)38(43)44)37(28-13-19-32(20-14-28)46-24-30-17-11-26-7-3-5-9-34(26)40-30)29-15-21-33(22-16-29)47-25-31-18-12-27-8-4-6-10-35(27)41-31;/h3-22,37,45H,23-25H2,1-2H3,(H,43,44);
InChIKeyXWCRQUFHXBCFBV-UHFFFAOYSA-N
XLogP8.02
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173263599?
The IUPAC name of CID 173263599 (CID 173263599) is not available.
What is the SMILES notation for CID 173263599?
The canonical SMILES for CID 173263599 is CC(C)(CC(=NO)C(=O)O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.[Na].
What is the InChIKey of CID 173263599?
The InChIKey is XWCRQUFHXBCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5.Na/c1-39(2,23-36(42-45)38(43)44)37(28-13-19-32(20-14-28)46-24-30-17-11-26-7-3-5-9-34(26)40-30)29-15-21-33(22-16-29)47-25-31-18-12-27-8-4-6-10-35(27)41-31;/h3-22,37,45H,23-25H2,1-2H3,(H,43,44);.
What are the key properties of CID 173263599?
CID 173263599 has a molecular weight of 648.72 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173263599 is sourced from PubChem (CID 173263599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).