CID 122393547

C35H34BrN3O8 — CID 122393547

IUPAC—
SMILESCCOC(=O)C1C(C(=O)OCC)(C(=O)OCC)N(C)C2(C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)C12C(=O)Nc1ccccc12
InChIInChI=1S/C35H34BrN3O8/c1-5-45-28(40)27-33(23-12-8-10-14-25(23)37-29(33)41)35(38(4)34(27,31(43)46-6-2)32(44)47-7-3)24-13-9-11-15-26(24)39(30(35)42)20-21-16-18-22(36)19-17-21/h8-19,27H,5-7,20H2,1-4H3,(H,37,41)
InChIKeyPLXRBXSFQFKLGQ-UHFFFAOYSA-N
MW704.57 g/mol
LogP4.07
Rot. Bonds8

About CID 122393547

CID 122393547 (PubChem CID 122393547) has the molecular formula C35H34BrN3O8 and a molecular weight of 704.57 g/mol.

Molecular Properties

Compound NameCID 122393547
PubChem CID122393547
Molecular FormulaC35H34BrN3O8
Molecular Weight704.57 g/mol
Exact Mass703.15
IUPAC Name—
SMILESCCOC(=O)C1C(C(=O)OCC)(C(=O)OCC)N(C)C2(C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)C12C(=O)Nc1ccccc12
InChIInChI=1S/C35H34BrN3O8/c1-5-45-28(40)27-33(23-12-8-10-14-25(23)37-29(33)41)35(38(4)34(27,31(43)46-6-2)32(44)47-7-3)24-13-9-11-15-26(24)39(30(35)42)20-21-16-18-22(36)19-17-21/h8-19,27H,5-7,20H2,1-4H3,(H,37,41)
InChIKeyPLXRBXSFQFKLGQ-UHFFFAOYSA-N
XLogP4.07
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 122393547?
The IUPAC name of CID 122393547 (CID 122393547) is not available.
What is the SMILES notation for CID 122393547?
The canonical SMILES for CID 122393547 is CCOC(=O)C1C(C(=O)OCC)(C(=O)OCC)N(C)C2(C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 122393547?
The InChIKey is PLXRBXSFQFKLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN3O8/c1-5-45-28(40)27-33(23-12-8-10-14-25(23)37-29(33)41)35(38(4)34(27,31(43)46-6-2)32(44)47-7-3)24-13-9-11-15-26(24)39(30(35)42)20-21-16-18-22(36)19-17-21/h8-19,27H,5-7,20H2,1-4H3,(H,37,41).
What are the key properties of CID 122393547?
CID 122393547 has a molecular weight of 704.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122393547 is sourced from PubChem (CID 122393547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).