[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate

C31H21NO6 — CID 67645379

IUPAC[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate
SMILESC=CCc1[nH]c2ccccc2c1C1=C(OC(=O)c2ccccc2)C(=O)C=C(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C31H21NO6/c1-2-11-23-26(21-16-9-10-17-22(21)32-23)27-28(34)25(37-30(35)19-12-5-3-6-13-19)18-24(33)29(27)38-31(36)20-14-7-4-8-15-20/h2-10,12-18,32H,1,11H2
InChIKeyMCOUEITZGCORMU-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.36
Rot. Bonds7

About [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate

[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate (PubChem CID 67645379) has the molecular formula C31H21NO6 and a molecular weight of 503.51 g/mol. Its IUPAC name is [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate
PubChem CID67645379
Molecular FormulaC31H21NO6
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC Name[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate
SMILESC=CCc1[nH]c2ccccc2c1C1=C(OC(=O)c2ccccc2)C(=O)C=C(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C31H21NO6/c1-2-11-23-26(21-16-9-10-17-22(21)32-23)27-28(34)25(37-30(35)19-12-5-3-6-13-19)18-24(33)29(27)38-31(36)20-14-7-4-8-15-20/h2-10,12-18,32H,1,11H2
InChIKeyMCOUEITZGCORMU-UHFFFAOYSA-N
XLogP5.36
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate?
The IUPAC name of [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate (CID 67645379) is [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate is C=CCc1[nH]c2ccccc2c1C1=C(OC(=O)c2ccccc2)C(=O)C=C(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate?
The InChIKey is MCOUEITZGCORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO6/c1-2-11-23-26(21-16-9-10-17-22(21)32-23)27-28(34)25(37-30(35)19-12-5-3-6-13-19)18-24(33)29(27)38-31(36)20-14-7-4-8-15-20/h2-10,12-18,32H,1,11H2.
What are the key properties of [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate?
[4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate has a molecular weight of 503.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-3,6-dioxo-5-(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-1,4-dien-1-yl] benzoate is sourced from PubChem (CID 67645379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).