prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate

C38H24N2O8 — CID 56615753

IUPACprop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2cc(-n3c(=O)c4cc5c(=O)n(-c6ccc7cc(C(=O)OCC=C)ccc7c6)c(=O)c5cc4c3=O)ccc2c1
InChIInChI=1S/C38H24N2O8/c1-3-13-47-37(45)25-7-5-23-17-27(11-9-21(23)15-25)39-33(41)29-19-31-32(20-30(29)34(39)42)36(44)40(35(31)43)28-12-10-22-16-26(8-6-24(22)18-28)38(46)48-14-4-2/h3-12,15-20H,1-2,13-14H2
InChIKeyLGHPVKMWKIFNKJ-UHFFFAOYSA-N
MW636.62 g/mol
LogP4.88
Rot. Bonds8

About prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate

prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate (PubChem CID 56615753) has the molecular formula C38H24N2O8 and a molecular weight of 636.62 g/mol. Its IUPAC name is prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate
PubChem CID56615753
Molecular FormulaC38H24N2O8
Molecular Weight636.62 g/mol
Exact Mass636.15
IUPAC Nameprop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2cc(-n3c(=O)c4cc5c(=O)n(-c6ccc7cc(C(=O)OCC=C)ccc7c6)c(=O)c5cc4c3=O)ccc2c1
InChIInChI=1S/C38H24N2O8/c1-3-13-47-37(45)25-7-5-23-17-27(11-9-21(23)15-25)39-33(41)29-19-31-32(20-30(29)34(39)42)36(44)40(35(31)43)28-12-10-22-16-26(8-6-24(22)18-28)38(46)48-14-4-2/h3-12,15-20H,1-2,13-14H2
InChIKeyLGHPVKMWKIFNKJ-UHFFFAOYSA-N
XLogP4.88
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate?
The IUPAC name of prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate (CID 56615753) is prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate?
The canonical SMILES for prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate is C=CCOC(=O)c1ccc2cc(-n3c(=O)c4cc5c(=O)n(-c6ccc7cc(C(=O)OCC=C)ccc7c6)c(=O)c5cc4c3=O)ccc2c1.
What is the InChIKey of prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate?
The InChIKey is LGHPVKMWKIFNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O8/c1-3-13-47-37(45)25-7-5-23-17-27(11-9-21(23)15-25)39-33(41)29-19-31-32(20-30(29)34(39)42)36(44)40(35(31)43)28-12-10-22-16-26(8-6-24(22)18-28)38(46)48-14-4-2/h3-12,15-20H,1-2,13-14H2.
What are the key properties of prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate?
prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate has a molecular weight of 636.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[1,3,5,7-tetraoxo-2-(6-prop-2-enoxycarbonylnaphthalen-2-yl)pyrrolo[3,4-f]isoindol-6-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 56615753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).