[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C16H13ClN2O5 — CID 2439255

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c17-12-5-3-11(4-6-12)16(22)19-18-14(20)10-24-15(21)8-7-13-2-1-9-23-13/h1-9H,10H2,(H,18,20)(H,19,22)/b8-7+
InChIKeyKXLUVQNLXOFPBN-BQYQJAHWSA-N
MW348.74 g/mol
LogP1.95
Rot. Bonds5

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2439255) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2439255
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c17-12-5-3-11(4-6-12)16(22)19-18-14(20)10-24-15(21)8-7-13-2-1-9-23-13/h1-9H,10H2,(H,18,20)(H,19,22)/b8-7+
InChIKeyKXLUVQNLXOFPBN-BQYQJAHWSA-N
XLogP1.95
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 51.95
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'}

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Related Compounds

[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3486784
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5131929
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010200
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5151438
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3490448
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 16595378
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2439255) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccco1)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is KXLUVQNLXOFPBN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-12-5-3-11(4-6-12)16(22)19-18-14(20)10-24-15(21)8-7-13-2-1-9-23-13/h1-9H,10H2,(H,18,20)(H,19,22)/b8-7+.
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 348.74 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2439255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).