[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate

C28H27N3O5 — CID 126043862

IUPAC[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-18(2)26(33)29-23-14-11-21(12-15-23)27(34)31-30-25(32)16-13-20-8-4-5-10-24(20)36-28(35)22-9-6-7-19(3)17-22/h4-18H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b16-13+
InChIKeyCIRJCDTZTLVQMD-DTQAZKPQSA-N
MW485.54 g/mol
LogP4.28
Rot. Bonds7

About [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate

[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate (PubChem CID 126043862) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
PubChem CID126043862
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-18(2)26(33)29-23-14-11-21(12-15-23)27(34)31-30-25(32)16-13-20-8-4-5-10-24(20)36-28(35)22-9-6-7-19(3)17-22/h4-18H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b16-13+
InChIKeyCIRJCDTZTLVQMD-DTQAZKPQSA-N
XLogP4.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.28
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)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 126045581
[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-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126038628
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 126045038
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
CID 17175464
[2-[(E)-3-[2-(2-hydroxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 126046553
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 3864281
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126040445
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 3316450
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4940345

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate (CID 126043862) is [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The InChIKey is CIRJCDTZTLVQMD-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(2)26(33)29-23-14-11-21(12-15-23)27(34)31-30-25(32)16-13-20-8-4-5-10-24(20)36-28(35)22-9-6-7-19(3)17-22/h4-18H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b16-13+.
What are the key properties of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate has a molecular weight of 485.54 g/mol, XLogP of 4.28, 7 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-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126043862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).