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

C21H14Cl2N2O5 — CID 126044495

IUPAC[2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccco1
InChIInChI=1S/C21H14Cl2N2O5/c22-14-8-9-15(16(23)12-14)21(28)30-17-5-2-1-4-13(17)7-10-19(26)24-25-20(27)18-6-3-11-29-18/h1-12H,(H,24,26)(H,25,27)/b10-7+
InChIKeyZLADIPSSPCBRDZ-JXMROGBWSA-N
MW445.26 g/mol
LogP4.28
Rot. Bonds5

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

[2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126044495) has the molecular formula C21H14Cl2N2O5 and a molecular weight of 445.26 g/mol. Its IUPAC name is [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126044495
Molecular FormulaC21H14Cl2N2O5
Molecular Weight445.26 g/mol
Exact Mass444.03
IUPAC Name[2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccco1
InChIInChI=1S/C21H14Cl2N2O5/c22-14-8-9-15(16(23)12-14)21(28)30-17-5-2-1-4-13(17)7-10-19(26)24-25-20(27)18-6-3-11-29-18/h1-12H,(H,24,26)(H,25,27)/b10-7+
InChIKeyZLADIPSSPCBRDZ-JXMROGBWSA-N
XLogP4.28
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
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-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126038628
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
5-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 24636069
N-[2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 17424629
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
N-[2-chloro-4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1348018
N'-[3-(2-chlorophenyl)prop-2-enoyl]-2-phenylmethoxybenzohydrazide
CID 4937960
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 126045038
[2-[(3-methylphenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 4152133
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (CID 126044495) is [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is O=C(/C=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccco1.
What is the InChIKey of [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is ZLADIPSSPCBRDZ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H14Cl2N2O5/c22-14-8-9-15(16(23)12-14)21(28)30-17-5-2-1-4-13(17)7-10-19(26)24-25-20(27)18-6-3-11-29-18/h1-12H,(H,24,26)(H,25,27)/b10-7+.
What are the key properties of [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
[2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 445.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126044495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).