N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide

C22H30N2O4 — CID 1146899

IUPACN'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide
SMILESCC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30N2O4/c1-21(2,3)15-12-14(13-16(19(15)26)22(4,5)6)9-10-18(25)23-24-20(27)17-8-7-11-28-17/h7-8,11-13,26H,9-10H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyQMCQTCFNFZDTAB-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.97
Rot. Bonds4

About N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide

N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide (PubChem CID 1146899) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide
PubChem CID1146899
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide
SMILESCC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30N2O4/c1-21(2,3)15-12-14(13-16(19(15)26)22(4,5)6)9-10-18(25)23-24-20(27)17-8-7-11-28-17/h7-8,11-13,26H,9-10H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyQMCQTCFNFZDTAB-UHFFFAOYSA-N
XLogP3.97
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide?
The IUPAC name of N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide (CID 1146899) is N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide is CC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccco2)cc(C(C)(C)C)c1O.
What is the InChIKey of N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide?
The InChIKey is QMCQTCFNFZDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)15-12-14(13-16(19(15)26)22(4,5)6)9-10-18(25)23-24-20(27)17-8-7-11-28-17/h7-8,11-13,26H,9-10H2,1-6H3,(H,23,25)(H,24,27).
What are the key properties of N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide?
N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide has a molecular weight of 386.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]furan-2-carbohydrazide is sourced from PubChem (CID 1146899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).