N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide

C26H33ClN2O3 — CID 88820904

IUPACN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
SMILESCC(C(=O)NNC(=O)/C=C/c1ccc(Cl)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33ClN2O3/c1-16(18-14-20(25(2,3)4)23(31)21(15-18)26(5,6)7)24(32)29-28-22(30)13-10-17-8-11-19(27)12-9-17/h8-16,31H,1-7H3,(H,28,30)(H,29,32)/b13-10+
InChIKeySQXAIVNIZGFWQN-JLHYYAGUSA-N
MW457.01 g/mol
LogP5.60
Rot. Bonds4

About N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide

N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide (PubChem CID 88820904) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
PubChem CID88820904
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC NameN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
SMILESCC(C(=O)NNC(=O)/C=C/c1ccc(Cl)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33ClN2O3/c1-16(18-14-20(25(2,3)4)23(31)21(15-18)26(5,6)7)24(32)29-28-22(30)13-10-17-8-11-19(27)12-9-17/h8-16,31H,1-7H3,(H,28,30)(H,29,32)/b13-10+
InChIKeySQXAIVNIZGFWQN-JLHYYAGUSA-N
XLogP5.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 10150578
3-(4-chlorophenyl)-N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N-methylprop-2-enamide
CID 57173697
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
N'-acetyl-2-(3-tert-butyl-4-hydroxyphenyl)propanehydrazide
CID 57160319
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
CID 77114275
(E)-3-(4-chlorophenyl)-N-[(1R)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 7899703

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide?
The IUPAC name of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide (CID 88820904) is N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide.
What is the SMILES notation for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide?
The canonical SMILES for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide is CC(C(=O)NNC(=O)/C=C/c1ccc(Cl)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide?
The InChIKey is SQXAIVNIZGFWQN-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-16(18-14-20(25(2,3)4)23(31)21(15-18)26(5,6)7)24(32)29-28-22(30)13-10-17-8-11-19(27)12-9-17/h8-16,31H,1-7H3,(H,28,30)(H,29,32)/b13-10+.
What are the key properties of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide?
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide has a molecular weight of 457.01 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide is sourced from PubChem (CID 88820904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).