[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

C28H26ClN3O5 — CID 126045038

IUPAC[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O5/c1-28(2,3)27(36)30-22-15-10-19(11-16-22)25(34)32-31-24(33)17-12-18-6-4-5-7-23(18)37-26(35)20-8-13-21(29)14-9-20/h4-17H,1-3H3,(H,30,36)(H,31,33)(H,32,34)/b17-12+
InChIKeyPQHQWOSCKSPUBS-SFQUDFHCSA-N
MW519.99 g/mol
LogP5.02
Rot. Bonds6

About [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (PubChem CID 126045038) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
PubChem CID126045038
Molecular FormulaC28H26ClN3O5
Molecular Weight519.99 g/mol
Exact Mass519.16
IUPAC Name[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O5/c1-28(2,3)27(36)30-22-15-10-19(11-16-22)25(34)32-31-24(33)17-12-18-6-4-5-7-23(18)37-26(35)20-8-13-21(29)14-9-20/h4-17H,1-3H3,(H,30,36)(H,31,33)(H,32,34)/b17-12+
InChIKeyPQHQWOSCKSPUBS-SFQUDFHCSA-N
XLogP5.02
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126038628
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate
CID 126046857
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 126043862
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 126045581
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
[2-[(E)-3-[2-(2-hydroxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 126046553
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126040445

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (CID 126045038) is [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The InChIKey is PQHQWOSCKSPUBS-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c1-28(2,3)27(36)30-22-15-10-19(11-16-22)25(34)32-31-24(33)17-12-18-6-4-5-7-23(18)37-26(35)20-8-13-21(29)14-9-20/h4-17H,1-3H3,(H,30,36)(H,31,33)(H,32,34)/b17-12+.
What are the key properties of [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate has a molecular weight of 519.99 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126045038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).