ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

C24H22N2O5 — CID 6233974

IUPACethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H22N2O5/c1-2-30-24(29)19-10-13-20(14-11-19)31-16-23(28)26-25-22(27)15-12-18-8-5-7-17-6-3-4-9-21(17)18/h3-15H,2,16H2,1H3,(H,25,27)(H,26,28)/b15-12+
InChIKeyXONPNUWHFBCDKJ-NTCAYCPXSA-N
MW418.45 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 6233974) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID6233974
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H22N2O5/c1-2-30-24(29)19-10-13-20(14-11-19)31-16-23(28)26-25-22(27)15-12-18-8-5-7-17-6-3-4-9-21(17)18/h3-15H,2,16H2,1H3,(H,25,27)(H,26,28)/b15-12+
InChIKeyXONPNUWHFBCDKJ-NTCAYCPXSA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.26
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

propyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233056
N'-[2-(4-methoxyphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4146389
N'-[2-(3-methylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 5195318
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4503690
ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
CID 6234523
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
(E)-N'-[2-(2-methylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 6297721
ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233983
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
N'-(3-naphthalen-1-ylprop-2-enoyl)-4-phenylmethoxybenzohydrazide
CID 4933147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 6233974) is ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is XONPNUWHFBCDKJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-2-30-24(29)19-10-13-20(14-11-19)31-16-23(28)26-25-22(27)15-12-18-8-5-7-17-6-3-4-9-21(17)18/h3-15H,2,16H2,1H3,(H,25,27)(H,26,28)/b15-12+.
What are the key properties of ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 6233974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).