ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

C22H24N2O7 — CID 4932704

IUPACethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H24N2O7/c1-4-30-22(27)16-7-9-17(10-8-16)31-14-21(26)24-23-20(25)12-6-15-5-11-18(28-2)19(13-15)29-3/h5-13H,4,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNFIWYKIULNWNDB-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.12
Rot. Bonds9

About ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4932704) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4932704
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Nameethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H24N2O7/c1-4-30-22(27)16-7-9-17(10-8-16)31-14-21(26)24-23-20(25)12-6-15-5-11-18(28-2)19(13-15)29-3/h5-13H,4,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNFIWYKIULNWNDB-UHFFFAOYSA-N
XLogP2.12
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233983
(E)-N'-[2-(4-butan-2-ylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6231656
(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6168892
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-prop-2-enoxybenzohydrazide
CID 6232483
propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927758
ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233974
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-4-methylbenzohydrazide
CID 9475903
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4932704) is ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is NFIWYKIULNWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-4-30-22(27)16-7-9-17(10-8-16)31-14-21(26)24-23-20(25)12-6-15-5-11-18(28-2)19(13-15)29-3/h5-13H,4,14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 428.44 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4932704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).