[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate

C25H19Cl2N3O5 — CID 126038628

IUPAC[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2N3O5/c1-15(31)28-19-10-6-17(7-11-19)24(33)30-29-23(32)13-8-16-4-2-3-5-22(16)35-25(34)20-12-9-18(26)14-21(20)27/h2-14H,1H3,(H,28,31)(H,29,32)(H,30,33)/b13-8+
InChIKeyLNFCMEKPWYUFJS-MDWZMJQESA-N
MW512.35 g/mol
LogP4.65
Rot. Bonds6

About [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate

[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126038628) has the molecular formula C25H19Cl2N3O5 and a molecular weight of 512.35 g/mol. Its IUPAC name is [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126038628
Molecular FormulaC25H19Cl2N3O5
Molecular Weight512.35 g/mol
Exact Mass511.07
IUPAC Name[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2N3O5/c1-15(31)28-19-10-6-17(7-11-19)24(33)30-29-23(32)13-8-16-4-2-3-5-22(16)35-25(34)20-12-9-18(26)14-21(20)27/h2-14H,1H3,(H,28,31)(H,29,32)(H,30,33)/b13-8+
InChIKeyLNFCMEKPWYUFJS-MDWZMJQESA-N
XLogP4.65
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 54.65
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-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126044495
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 126045038
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 126043862
[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126021266
[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-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126232666
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (CID 126038628) is [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is CC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is LNFCMEKPWYUFJS-MDWZMJQESA-N. The full InChI is InChI=1S/C25H19Cl2N3O5/c1-15(31)28-19-10-6-17(7-11-19)24(33)30-29-23(32)13-8-16-4-2-3-5-22(16)35-25(34)20-12-9-18(26)14-21(20)27/h2-14H,1H3,(H,28,31)(H,29,32)(H,30,33)/b13-8+.
What are the key properties of [2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 512.35 g/mol, XLogP of 4.65, 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-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126038628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).