bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate

C25H25NO6 — CID 10598998

IUPACbis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)C(CC(=O)c1ccc(C(N)=O)cc1)c1ccccc1
InChIInChI=1S/C25H25NO6/c1-3-14-31-24(29)22(25(30)32-15-4-2)20(17-8-6-5-7-9-17)16-21(27)18-10-12-19(13-11-18)23(26)28/h3-13,20,22H,1-2,14-16H2,(H2,26,28)
InChIKeyVQAXDBVWNDLFFI-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.22
Rot. Bonds12

About bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate

bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate (PubChem CID 10598998) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate
PubChem CID10598998
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namebis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)C(CC(=O)c1ccc(C(N)=O)cc1)c1ccccc1
InChIInChI=1S/C25H25NO6/c1-3-14-31-24(29)22(25(30)32-15-4-2)20(17-8-6-5-7-9-17)16-21(27)18-10-12-19(13-11-18)23(26)28/h3-13,20,22H,1-2,14-16H2,(H2,26,28)
InChIKeyVQAXDBVWNDLFFI-UHFFFAOYSA-N
XLogP3.22
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate (CID 10598998) is bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate is C=CCOC(=O)C(C(=O)OCC=C)C(CC(=O)c1ccc(C(N)=O)cc1)c1ccccc1.
What is the InChIKey of bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate?
The InChIKey is VQAXDBVWNDLFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-3-14-31-24(29)22(25(30)32-15-4-2)20(17-8-6-5-7-9-17)16-21(27)18-10-12-19(13-11-18)23(26)28/h3-13,20,22H,1-2,14-16H2,(H2,26,28).
What are the key properties of bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate?
bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate has a molecular weight of 435.48 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate is sourced from PubChem (CID 10598998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).