N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide

C25H35NO4 — CID 54693677

IUPACN-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide
SMILESCC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIInChI=1S/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)
InChIKeyJHSYOWGHTHLLSW-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.02
Rot. Bonds8

About N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide

N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide (PubChem CID 54693677) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide
PubChem CID54693677
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC NameN-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide
SMILESCC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIInChI=1S/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)
InChIKeyJHSYOWGHTHLLSW-UHFFFAOYSA-N
XLogP5.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-hydroxy-2-methyl-4-(6-methylhept-5-en-2-yl)-5-oxofuran-2-carboxamide
CID 54693661
N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide
CID 54693682
N-tert-butyl-3,5-dioxo-2-(2-phenylethyl)-4-(4-phenylphenyl)oxolane-2-carboxamide
CID 91932959
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
(4S,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-3-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 683470
3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
CID 3020316
N'-benzyl-N-tert-butyl-N'-propan-2-yloxamide
CID 108503369

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide (CID 54693677) is N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide is CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O.
What is the InChIKey of N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is JHSYOWGHTHLLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29).
What are the key properties of N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide?
N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-hydroxy-4-(6-methylhept-5-en-2-yl)-5-oxo-2-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 54693677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).