methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

C27H27N3O5 — CID 172875329

IUPACmethyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C27H27N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,16-18H,14-15H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)
InChIKeyQEHLIVYTSIQCOG-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.14
Rot. Bonds8

About methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (PubChem CID 172875329) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
PubChem CID172875329
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C27H27N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,16-18H,14-15H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)
InChIKeyQEHLIVYTSIQCOG-UHFFFAOYSA-N
XLogP3.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.14
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'}

Analyze methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 170590943
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 176708627
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
CID 170337641
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 170337684
N-(1-naphthalen-1-ylethyl)-2-(3-oxo-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 170337608
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
CID 170337735
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (CID 172875329) is methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc12.
What is the InChIKey of methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is QEHLIVYTSIQCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,16-18H,14-15H2,1-2H3,(H,28,34)(H,29,31)(H,30,32).
What are the key properties of methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 473.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 172875329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).