2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide

C52H38N2O8 — CID 166990766

IUPAC2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide
SMILESCN(C(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc6cc(O)ccc46)C5=O)cc3)cc2)ccc1C=O)c1cccc2cc(O)ccc12
InChIInChI=1S/C52H38N2O8/c1-52(2,34-11-18-38(19-12-34)61-40-17-10-33(30-55)45(28-40)49(58)53(3)47-8-4-6-31-26-36(56)15-23-42(31)47)35-13-20-39(21-14-35)62-41-22-25-44-46(29-41)51(60)54(50(44)59)48-9-5-7-32-27-37(57)16-24-43(32)48/h4-30,56-57H,1-3H3
InChIKeyDNLVDTFHCOKNCI-UHFFFAOYSA-N
MW818.88 g/mol
LogP11.20
Rot. Bonds10

About 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide

2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide (PubChem CID 166990766) has the molecular formula C52H38N2O8 and a molecular weight of 818.88 g/mol. Its IUPAC name is 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide
PubChem CID166990766
Molecular FormulaC52H38N2O8
Molecular Weight818.88 g/mol
Exact Mass818.26
IUPAC Name2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide
SMILESCN(C(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc6cc(O)ccc46)C5=O)cc3)cc2)ccc1C=O)c1cccc2cc(O)ccc12
InChIInChI=1S/C52H38N2O8/c1-52(2,34-11-18-38(19-12-34)61-40-17-10-33(30-55)45(28-40)49(58)53(3)47-8-4-6-31-26-36(56)15-23-42(31)47)35-13-20-39(21-14-35)62-41-22-25-44-46(29-41)51(60)54(50(44)59)48-9-5-7-32-27-37(57)16-24-43(32)48/h4-30,56-57H,1-3H3
InChIKeyDNLVDTFHCOKNCI-UHFFFAOYSA-N
XLogP11.20
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide (CID 166990766) is 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide is CN(C(=O)c1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc6cc(O)ccc46)C5=O)cc3)cc2)ccc1C=O)c1cccc2cc(O)ccc12.
What is the InChIKey of 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide?
The InChIKey is DNLVDTFHCOKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2O8/c1-52(2,34-11-18-38(19-12-34)61-40-17-10-33(30-55)45(28-40)49(58)53(3)47-8-4-6-31-26-36(56)15-23-42(31)47)35-13-20-39(21-14-35)62-41-22-25-44-46(29-41)51(60)54(50(44)59)48-9-5-7-32-27-37(57)16-24-43(32)48/h4-30,56-57H,1-3H3.
What are the key properties of 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide?
2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide has a molecular weight of 818.88 g/mol, XLogP of 11.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 166990766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).