[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate

C24H24N2O6 — CID 18330840

IUPAC[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
SMILESC=CCNC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)NCC=C
InChIInChI=1S/C24H24N2O6/c1-3-15-25-21(27)19(31-23(29)17-11-7-5-8-12-17)20(22(28)26-16-4-2)32-24(30)18-13-9-6-10-14-18/h3-14,19-20H,1-2,15-16H2,(H,25,27)(H,26,28)
InChIKeyCFQXZNAMZBKQKQ-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.04
Rot. Bonds11

About [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate

[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate (PubChem CID 18330840) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
PubChem CID18330840
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
SMILESC=CCNC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)NCC=C
InChIInChI=1S/C24H24N2O6/c1-3-15-25-21(27)19(31-23(29)17-11-7-5-8-12-17)20(22(28)26-16-4-2)32-24(30)18-13-9-6-10-14-18/h3-14,19-20H,1-2,15-16H2,(H,25,27)(H,26,28)
InChIKeyCFQXZNAMZBKQKQ-UHFFFAOYSA-N
XLogP2.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate
CID 58957957
[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
CID 24834538
2,3-dimethoxy-N,N'-bis(1-phenylethyl)butanediamide;2,3-dimethoxy-N,N'-bis(prop-2-enyl)butanediamide
CID 90979359
2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 3413465
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41302288
3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
CID 53350098

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate?
The IUPAC name of [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate (CID 18330840) is [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate is C=CCNC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)NCC=C.
What is the InChIKey of [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate?
The InChIKey is CFQXZNAMZBKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-3-15-25-21(27)19(31-23(29)17-11-7-5-8-12-17)20(22(28)26-16-4-2)32-24(30)18-13-9-6-10-14-18/h3-14,19-20H,1-2,15-16H2,(H,25,27)(H,26,28).
What are the key properties of [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate?
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate has a molecular weight of 436.46 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate is sourced from PubChem (CID 18330840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).