N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide

C25H39NO3 — CID 10363695

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide
SMILESCCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIInChI=1S/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)
InChIKeyGFBFVYNCDZLMHF-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.55
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide (PubChem CID 10363695) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide
PubChem CID10363695
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide
SMILESCCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIInChI=1S/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)
InChIKeyGFBFVYNCDZLMHF-UHFFFAOYSA-N
XLogP6.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide (CID 10363695) is N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide is CCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide?
The InChIKey is GFBFVYNCDZLMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide has a molecular weight of 401.59 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-heptyl-2-oxooxane-3-carboxamide is sourced from PubChem (CID 10363695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).