methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate

C26H25NO3 — CID 3418889

IUPACmethyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25NO3/c1-30-26(29)23-15-12-20(13-16-23)14-17-25(28)27-19-18-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,24H,18-19H2,1H3,(H,27,28)
InChIKeySVPLLIIKSMNXBQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.82
Rot. Bonds8

About methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate (PubChem CID 3418889) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
PubChem CID3418889
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25NO3/c1-30-26(29)23-15-12-20(13-16-23)14-17-25(28)27-19-18-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,24H,18-19H2,1H3,(H,27,28)
InChIKeySVPLLIIKSMNXBQ-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
CID 178070963
CID 178070963
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
N-(3,3-diphenylpropyl)-3-methylbut-2-enamide
CID 30707802
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate (CID 3418889) is methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is SVPLLIIKSMNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-30-26(29)23-15-12-20(13-16-23)14-17-25(28)27-19-18-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,24H,18-19H2,1H3,(H,27,28).
What are the key properties of methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 399.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 3418889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).