4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide

C30H33NO4 — CID 54539199

IUPAC4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
SMILESCC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H33NO4/c1-29(2,3)24-17-21(18-25(27(24)34)30(4,5)6)26(33)16-9-19-7-10-20(11-8-19)28(35)31-22-12-14-23(32)15-13-22/h7-18,32,34H,1-6H3,(H,31,35)
InChIKeyZBXRLUORXPPVOD-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.84
Rot. Bonds5

About 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide

4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide (PubChem CID 54539199) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
PubChem CID54539199
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
SMILESCC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H33NO4/c1-29(2,3)24-17-21(18-25(27(24)34)30(4,5)6)26(33)16-9-19-7-10-20(11-8-19)28(35)31-22-12-14-23(32)15-13-22/h7-18,32,34H,1-6H3,(H,31,35)
InChIKeyZBXRLUORXPPVOD-UHFFFAOYSA-N
XLogP6.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
CID 53392991
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
N-(4-hydroxyphenyl)-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 18989925
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide?
The IUPAC name of 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide (CID 54539199) is 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide.
What is the SMILES notation for 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide?
The canonical SMILES for 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide is CC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide?
The InChIKey is ZBXRLUORXPPVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-29(2,3)24-17-21(18-25(27(24)34)30(4,5)6)26(33)16-9-19-7-10-20(11-8-19)28(35)31-22-12-14-23(32)15-13-22/h7-18,32,34H,1-6H3,(H,31,35).
What are the key properties of 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide?
4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide has a molecular weight of 471.60 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide is sourced from PubChem (CID 54539199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).