3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate

C56H34O9 — CID 176610546

IUPAC3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccc2ccc(Oc3ccc4ccc(OC(=O)c5cccc(C(=O)Oc6cccc7ccccc67)c5)cc4c3)cc2c1)c1cccc(C(=O)Oc2cccc3ccccc23)c1
InChIInChI=1S/C56H34O9/c57-53(39-13-5-15-41(29-39)55(59)64-51-19-7-11-37-9-1-3-17-49(37)51)62-47-27-23-35-21-25-45(31-43(35)33-47)61-46-26-22-36-24-28-48(34-44(36)32-46)63-54(58)40-14-6-16-42(30-40)56(60)65-52-20-8-12-38-10-2-4-18-50(38)52/h1-34H
InChIKeyKFZHDKPVUDLMDC-UHFFFAOYSA-N
MW850.88 g/mol
LogP12.97
Rot. Bonds10

About 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate

3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate (PubChem CID 176610546) has the molecular formula C56H34O9 and a molecular weight of 850.88 g/mol. Its IUPAC name is 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
PubChem CID176610546
Molecular FormulaC56H34O9
Molecular Weight850.88 g/mol
Exact Mass850.22
IUPAC Name3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccc2ccc(Oc3ccc4ccc(OC(=O)c5cccc(C(=O)Oc6cccc7ccccc67)c5)cc4c3)cc2c1)c1cccc(C(=O)Oc2cccc3ccccc23)c1
InChIInChI=1S/C56H34O9/c57-53(39-13-5-15-41(29-39)55(59)64-51-19-7-11-37-9-1-3-17-49(37)51)62-47-27-23-35-21-25-45(31-43(35)33-47)61-46-26-22-36-24-28-48(34-44(36)32-46)63-54(58)40-14-6-16-42(30-40)56(60)65-52-20-8-12-38-10-2-4-18-50(38)52/h1-34H
InChIKeyKFZHDKPVUDLMDC-UHFFFAOYSA-N
XLogP12.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.88
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
naphthalen-2-yl 3-nitrobenzoate
CID 591453
naphthalen-1-yl 6-methoxyquinoline-2-carboxylate
CID 24585728
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
3-naphthalen-2-yloxybenzoic acid
CID 10587676
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
CID 44606290

Frequently Asked Questions

What is the IUPAC name of 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate (CID 176610546) is 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate is O=C(Oc1ccc2ccc(Oc3ccc4ccc(OC(=O)c5cccc(C(=O)Oc6cccc7ccccc67)c5)cc4c3)cc2c1)c1cccc(C(=O)Oc2cccc3ccccc23)c1.
What is the InChIKey of 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate?
The InChIKey is KFZHDKPVUDLMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O9/c57-53(39-13-5-15-41(29-39)55(59)64-51-19-7-11-37-9-1-3-17-49(37)51)62-47-27-23-35-21-25-45(31-43(35)33-47)61-46-26-22-36-24-28-48(34-44(36)32-46)63-54(58)40-14-6-16-42(30-40)56(60)65-52-20-8-12-38-10-2-4-18-50(38)52/h1-34H.
What are the key properties of 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate?
3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate has a molecular weight of 850.88 g/mol, XLogP of 12.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 176610546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).