1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C41H36N2O6 — CID 134081754

IUPAC1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(C/C=C\c4ccccc4)C(=O)C23)c1OCc1ccccc1
InChIInChI=1S/C41H36N2O6/c1-48-33-20-10-19-32(37(33)49-26-28-14-6-3-7-15-28)36-34-35(39(45)43(38(34)44)23-11-16-27-12-4-2-5-13-27)41(42-36,40(46)47)25-29-21-22-30-17-8-9-18-31(30)24-29/h2-22,24,34-36,42H,23,25-26H2,1H3,(H,46,47)/b16-11-
InChIKeyRZYRHRRKPQBJBH-WJDWOHSUSA-N
MW652.75 g/mol
LogP6.45
Rot. Bonds11

About 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 134081754) has the molecular formula C41H36N2O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID134081754
Molecular FormulaC41H36N2O6
Molecular Weight652.75 g/mol
Exact Mass652.26
IUPAC Name1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(C/C=C\c4ccccc4)C(=O)C23)c1OCc1ccccc1
InChIInChI=1S/C41H36N2O6/c1-48-33-20-10-19-32(37(33)49-26-28-14-6-3-7-15-28)36-34-35(39(45)43(38(34)44)23-11-16-27-12-4-2-5-13-27)41(42-36,40(46)47)25-29-21-22-30-17-8-9-18-31(30)24-29/h2-22,24,34-36,42H,23,25-26H2,1H3,(H,46,47)/b16-11-
InChIKeyRZYRHRRKPQBJBH-WJDWOHSUSA-N
XLogP6.45
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 134081754) is 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(C/C=C\c4ccccc4)C(=O)C23)c1OCc1ccccc1.
What is the InChIKey of 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RZYRHRRKPQBJBH-WJDWOHSUSA-N. The full InChI is InChI=1S/C41H36N2O6/c1-48-33-20-10-19-32(37(33)49-26-28-14-6-3-7-15-28)36-34-35(39(45)43(38(34)44)23-11-16-27-12-4-2-5-13-27)41(42-36,40(46)47)25-29-21-22-30-17-8-9-18-31(30)24-29/h2-22,24,34-36,42H,23,25-26H2,1H3,(H,46,47)/b16-11-.
What are the key properties of 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 652.75 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-phenylmethoxyphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-[(Z)-3-phenylprop-2-enyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 134081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).