N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

C28H21NO8 — CID 70840719

IUPACN-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESCc1ccc(C2OC34C(=O)c5ccccc5C3(O)OC(=O)C4C2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H21NO8/c1-14-6-8-15(9-7-14)23-21(25(31)29-16-10-11-19-20(12-16)35-13-34-19)22-26(32)37-28(33)18-5-3-2-4-17(18)24(30)27(22,28)36-23/h2-12,21-23,33H,13H2,1H3,(H,29,31)
InChIKeyDFBNBLFIKJHTHX-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.00
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (PubChem CID 70840719) has the molecular formula C28H21NO8 and a molecular weight of 499.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
PubChem CID70840719
Molecular FormulaC28H21NO8
Molecular Weight499.48 g/mol
Exact Mass499.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESCc1ccc(C2OC34C(=O)c5ccccc5C3(O)OC(=O)C4C2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H21NO8/c1-14-6-8-15(9-7-14)23-21(25(31)29-16-10-11-19-20(12-16)35-13-34-19)22-26(32)37-28(33)18-5-3-2-4-17(18)24(30)27(22,28)36-23/h2-12,21-23,33H,13H2,1H3,(H,29,31)
InChIKeyDFBNBLFIKJHTHX-UHFFFAOYSA-N
XLogP3.00
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4978696
sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 23699543
sodium (3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 44319410
sodium (3'R,4'S,5'R)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 44424346
(1R,9R,12R,13S,14R)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
CID 44424348
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxo-spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
CID 11238057
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxo-spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
CID 12995851
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenyl-spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
CID 15955835
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(2-chlorophenyl)-1,3-dioxo-spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
CID 15955836
(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-1,3-dioxo-spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
CID 15955837
(3aR,6aS)-5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 44276582
sodium (3'S,4'R)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 44319145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (CID 70840719) is N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is Cc1ccc(C2OC34C(=O)c5ccccc5C3(O)OC(=O)C4C2C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The InChIKey is DFBNBLFIKJHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO8/c1-14-6-8-15(9-7-14)23-21(25(31)29-16-10-11-19-20(12-16)35-13-34-19)22-26(32)37-28(33)18-5-3-2-4-17(18)24(30)27(22,28)36-23/h2-12,21-23,33H,13H2,1H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is sourced from PubChem (CID 70840719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).