CID 52941653

C33H26FN3O6 — CID 52941653

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C33H26FN3O6/c1-42-26-14-20-17-32(30(38)23(20)16-27(26)43-2)28(18-8-10-21(34)11-9-18)29(19-6-4-3-5-7-19)36-33(32)24-15-22(37(40)41)12-13-25(24)35-31(33)39/h3-16,28-29,36H,17H2,1-2H3,(H,35,39)
InChIKeySPVLXLKDUQTNJT-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.45
Rot. Bonds5

About CID 52941653

CID 52941653 (PubChem CID 52941653) has the molecular formula C33H26FN3O6 and a molecular weight of 579.58 g/mol.

Molecular Properties

Compound NameCID 52941653
PubChem CID52941653
Molecular FormulaC33H26FN3O6
Molecular Weight579.58 g/mol
Exact Mass579.18
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C33H26FN3O6/c1-42-26-14-20-17-32(30(38)23(20)16-27(26)43-2)28(18-8-10-21(34)11-9-18)29(19-6-4-3-5-7-19)36-33(32)24-15-22(37(40)41)12-13-25(24)35-31(33)39/h3-16,28-29,36H,17H2,1-2H3,(H,35,39)
InChIKeySPVLXLKDUQTNJT-UHFFFAOYSA-N
XLogP5.45
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 52941653?
The IUPAC name of CID 52941653 (CID 52941653) is not available.
What is the SMILES notation for CID 52941653?
The canonical SMILES for CID 52941653 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of CID 52941653?
The InChIKey is SPVLXLKDUQTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O6/c1-42-26-14-20-17-32(30(38)23(20)16-27(26)43-2)28(18-8-10-21(34)11-9-18)29(19-6-4-3-5-7-19)36-33(32)24-15-22(37(40)41)12-13-25(24)35-31(33)39/h3-16,28-29,36H,17H2,1-2H3,(H,35,39).
What are the key properties of CID 52941653?
CID 52941653 has a molecular weight of 579.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52941653 is sourced from PubChem (CID 52941653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).