[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

C39H37N3O8 — CID 160673849

IUPAC[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESO=C(NCCCCCN1C(=O)C=CC1=O)OC/C=C/c1ccccc1.O=C(OC/C=C/c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C20H15NO4.C19H22N2O4/c22-18-12-13-19(23)21(18)17-10-8-16(9-11-17)20(24)25-14-4-7-15-5-2-1-3-6-15;22-17-11-12-18(23)21(17)14-6-2-5-13-20-19(24)25-15-7-10-16-8-3-1-4-9-16/h1-13H,14H2;1,3-4,7-12H,2,5-6,13-15H2,(H,20,24)/b7-4+;10-7+
InChIKeyRNGXGSQPQOVQDK-MJNKSQMCSA-N
MW675.74 g/mol
LogP5.51
Rot. Bonds14

About [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (PubChem CID 160673849) has the molecular formula C39H37N3O8 and a molecular weight of 675.74 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
PubChem CID160673849
Molecular FormulaC39H37N3O8
Molecular Weight675.74 g/mol
Exact Mass675.26
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESO=C(NCCCCCN1C(=O)C=CC1=O)OC/C=C/c1ccccc1.O=C(OC/C=C/c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C20H15NO4.C19H22N2O4/c22-18-12-13-19(23)21(18)17-10-8-16(9-11-17)20(24)25-14-4-7-15-5-2-1-3-6-15;22-17-11-12-18(23)21(17)14-6-2-5-13-20-19(24)25-15-7-10-16-8-3-1-4-9-16/h1-13H,14H2;1,3-4,7-12H,2,5-6,13-15H2,(H,20,24)/b7-4+;10-7+
InChIKeyRNGXGSQPQOVQDK-MJNKSQMCSA-N
XLogP5.51
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
[(E)-3-chloroprop-1-enyl]benzene;4-(2,5-dioxopyrrol-1-yl)benzoyl chloride;ethene
CID 143750489
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 145219096
2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
CID 159484144
amino-dichloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
CID 139293013

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (CID 160673849) is [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is O=C(NCCCCCN1C(=O)C=CC1=O)OC/C=C/c1ccccc1.O=C(OC/C=C/c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The InChIKey is RNGXGSQPQOVQDK-MJNKSQMCSA-N. The full InChI is InChI=1S/C20H15NO4.C19H22N2O4/c22-18-12-13-19(23)21(18)17-10-8-16(9-11-17)20(24)25-14-4-7-15-5-2-1-3-6-15;22-17-11-12-18(23)21(17)14-6-2-5-13-20-19(24)25-15-7-10-16-8-3-1-4-9-16/h1-13H,14H2;1,3-4,7-12H,2,5-6,13-15H2,(H,20,24)/b7-4+;10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
[(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate has a molecular weight of 675.74 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-(2,5-dioxopyrrol-1-yl)benzoate;[(E)-3-phenylprop-2-enyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is sourced from PubChem (CID 160673849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).