CID 90998076

C27H34ClNO7 — CID 90998076

IUPAC—
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(OC3(CCCCC3)OCC2(C)C)C1=O
InChIInChI=1S/C27H34ClNO7/c1-24(2,3)35-19(30)14-29-23(33)20-21(31)17-13-16(28)9-10-18(17)27(22(20)32)25(4,5)15-34-26(36-27)11-7-6-8-12-26/h9-10,13,20H,6-8,11-12,14-15H2,1-5H3,(H,29,33)
InChIKeyQIFAWIOZCSVZBD-UHFFFAOYSA-N
MW520.02 g/mol
LogP4.11
Rot. Bonds3

About CID 90998076

CID 90998076 (PubChem CID 90998076) has the molecular formula C27H34ClNO7 and a molecular weight of 520.02 g/mol.

Molecular Properties

Compound NameCID 90998076
PubChem CID90998076
Molecular FormulaC27H34ClNO7
Molecular Weight520.02 g/mol
Exact Mass519.20
IUPAC Name—
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(OC3(CCCCC3)OCC2(C)C)C1=O
InChIInChI=1S/C27H34ClNO7/c1-24(2,3)35-19(30)14-29-23(33)20-21(31)17-13-16(28)9-10-18(17)27(22(20)32)25(4,5)15-34-26(36-27)11-7-6-8-12-26/h9-10,13,20H,6-8,11-12,14-15H2,1-5H3,(H,29,33)
InChIKeyQIFAWIOZCSVZBD-UHFFFAOYSA-N
XLogP4.11
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90998076?
The IUPAC name of CID 90998076 (CID 90998076) is not available.
What is the SMILES notation for CID 90998076?
The canonical SMILES for CID 90998076 is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(OC3(CCCCC3)OCC2(C)C)C1=O.
What is the InChIKey of CID 90998076?
The InChIKey is QIFAWIOZCSVZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO7/c1-24(2,3)35-19(30)14-29-23(33)20-21(31)17-13-16(28)9-10-18(17)27(22(20)32)25(4,5)15-34-26(36-27)11-7-6-8-12-26/h9-10,13,20H,6-8,11-12,14-15H2,1-5H3,(H,29,33).
What are the key properties of CID 90998076?
CID 90998076 has a molecular weight of 520.02 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90998076 is sourced from PubChem (CID 90998076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).