benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate

C38H26O8 — CID 58676176

IUPACbenzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC2=C(Oc3ccc(C(=O)OCc4ccccc4)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C38H26O8/c39-33-31-13-7-8-14-32(31)34(40)36(46-30-21-17-28(18-22-30)38(42)44-24-26-11-5-2-6-12-26)35(33)45-29-19-15-27(16-20-29)37(41)43-23-25-9-3-1-4-10-25/h1-22H,23-24H2
InChIKeyJPYYPWJZDONAQT-UHFFFAOYSA-N
MW610.62 g/mol
LogP7.15
Rot. Bonds10

About benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate

benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate (PubChem CID 58676176) has the molecular formula C38H26O8 and a molecular weight of 610.62 g/mol. Its IUPAC name is benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate
PubChem CID58676176
Molecular FormulaC38H26O8
Molecular Weight610.62 g/mol
Exact Mass610.16
IUPAC Namebenzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC2=C(Oc3ccc(C(=O)OCc4ccccc4)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C38H26O8/c39-33-31-13-7-8-14-32(31)34(40)36(46-30-21-17-28(18-22-30)38(42)44-24-26-11-5-2-6-12-26)35(33)45-29-19-15-27(16-20-29)37(41)43-23-25-9-3-1-4-10-25/h1-22H,23-24H2
InChIKeyJPYYPWJZDONAQT-UHFFFAOYSA-N
XLogP7.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

benzyl benzoate
CID 2345
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 132506763
benzyl 4-trimethylsilyloxybenzoate
CID 528810
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate?
The IUPAC name of benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate (CID 58676176) is benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate.
What is the SMILES notation for benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate?
The canonical SMILES for benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate is O=C(OCc1ccccc1)c1ccc(OC2=C(Oc3ccc(C(=O)OCc4ccccc4)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate?
The InChIKey is JPYYPWJZDONAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O8/c39-33-31-13-7-8-14-32(31)34(40)36(46-30-21-17-28(18-22-30)38(42)44-24-26-11-5-2-6-12-26)35(33)45-29-19-15-27(16-20-29)37(41)43-23-25-9-3-1-4-10-25/h1-22H,23-24H2.
What are the key properties of benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate?
benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate has a molecular weight of 610.62 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate is sourced from PubChem (CID 58676176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).