5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid

C47H32N4O12 — CID 118912394

IUPAC5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1C(=O)Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C47H32N4O12/c1-24-4-12-28(13-5-24)62-29-14-6-25(7-15-29)48-40(52)32-20-33(39(47(60)61-3)23-38(32)46(58)59)41(53)49-26-8-16-30(17-9-26)63-31-18-10-27(11-19-31)51-44(56)36-21-34-35(22-37(36)45(51)57)43(55)50(2)42(34)54/h4-23H,1-3H3,(H,48,52)(H,49,53)(H,58,59)
InChIKeyOEIUCICUKCPHDB-UHFFFAOYSA-N
MW844.79 g/mol
LogP6.32
Rot. Bonds11

About 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid

5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 118912394) has the molecular formula C47H32N4O12 and a molecular weight of 844.79 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid
PubChem CID118912394
Molecular FormulaC47H32N4O12
Molecular Weight844.79 g/mol
Exact Mass844.20
IUPAC Name5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1C(=O)Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C47H32N4O12/c1-24-4-12-28(13-5-24)62-29-14-6-25(7-15-29)48-40(52)32-20-33(39(47(60)61-3)23-38(32)46(58)59)41(53)49-26-8-16-30(17-9-26)63-31-18-10-27(11-19-31)51-44(56)36-21-34-35(22-37(36)45(51)57)43(55)50(2)42(34)54/h4-23H,1-3H3,(H,48,52)(H,49,53)(H,58,59)
InChIKeyOEIUCICUKCPHDB-UHFFFAOYSA-N
XLogP6.32
TPSA218.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.79
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid (CID 118912394) is 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid is COC(=O)c1cc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1C(=O)Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.
What is the InChIKey of 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is OEIUCICUKCPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O12/c1-24-4-12-28(13-5-24)62-29-14-6-25(7-15-29)48-40(52)32-20-33(39(47(60)61-3)23-38(32)46(58)59)41(53)49-26-8-16-30(17-9-26)63-31-18-10-27(11-19-31)51-44(56)36-21-34-35(22-37(36)45(51)57)43(55)50(2)42(34)54/h4-23H,1-3H3,(H,48,52)(H,49,53)(H,58,59).
What are the key properties of 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid?
5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 844.79 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).