5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H29N3O7 — CID 3471573

IUPAC5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C29H29N3O7/c1-3-4-15-31-26(33)23-24(27(31)34)29(28(35)36,16-17-9-11-18(12-10-17)32(37)38)30-25(23)21-13-14-22(39-2)20-8-6-5-7-19(20)21/h5-14,23-25,30H,3-4,15-16H2,1-2H3,(H,35,36)
InChIKeyKBDNWJDGHDFVBO-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.87
Rot. Bonds9

About 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3471573) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3471573
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C29H29N3O7/c1-3-4-15-31-26(33)23-24(27(31)34)29(28(35)36,16-17-9-11-18(12-10-17)32(37)38)30-25(23)21-13-14-22(39-2)20-8-6-5-7-19(20)21/h5-14,23-25,30H,3-4,15-16H2,1-2H3,(H,35,36)
InChIKeyKBDNWJDGHDFVBO-UHFFFAOYSA-N
XLogP3.87
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3471573) is 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KBDNWJDGHDFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-3-4-15-31-26(33)23-24(27(31)34)29(28(35)36,16-17-9-11-18(12-10-17)32(37)38)30-25(23)21-13-14-22(39-2)20-8-6-5-7-19(20)21/h5-14,23-25,30H,3-4,15-16H2,1-2H3,(H,35,36).
What are the key properties of 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).