2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide

C19H17NO3 — CID 67153697

IUPAC2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide
SMILESNC(=O)C1C(=O)CC(c2ccccc2)(c2ccccc2)CC1=O
InChIInChI=1S/C19H17NO3/c20-18(23)17-15(21)11-19(12-16(17)22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H2,20,23)
InChIKeyPKRMPCDNBGNJHB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.01
Rot. Bonds3

About 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide

2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide (PubChem CID 67153697) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide
PubChem CID67153697
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide
SMILESNC(=O)C1C(=O)CC(c2ccccc2)(c2ccccc2)CC1=O
InChIInChI=1S/C19H17NO3/c20-18(23)17-15(21)11-19(12-16(17)22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H2,20,23)
InChIKeyPKRMPCDNBGNJHB-UHFFFAOYSA-N
XLogP2.01
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide?
The IUPAC name of 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide (CID 67153697) is 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide.
What is the SMILES notation for 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide?
The canonical SMILES for 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide is NC(=O)C1C(=O)CC(c2ccccc2)(c2ccccc2)CC1=O.
What is the InChIKey of 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide?
The InChIKey is PKRMPCDNBGNJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c20-18(23)17-15(21)11-19(12-16(17)22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H2,20,23).
What are the key properties of 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide?
2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-4,4-diphenylcyclohexane-1-carboxamide is sourced from PubChem (CID 67153697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).