bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate

C44H30O8 — CID 139085404

IUPACbis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
SMILESCOc1ccc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5ccc(OC)cc5c4C(=O)c4ccccc4)cc3)c(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C44H30O8/c1-49-33-21-17-27-19-23-37(39(35(27)25-33)41(45)29-9-5-3-6-10-29)51-43(47)31-13-15-32(16-14-31)44(48)52-38-24-20-28-18-22-34(50-2)26-36(28)40(38)42(46)30-11-7-4-8-12-30/h3-26H,1-2H3
InChIKeyLGWMSONYYYLCIH-UHFFFAOYSA-N
MW686.72 g/mol
LogP8.91
Rot. Bonds10

About bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate

bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate (PubChem CID 139085404) has the molecular formula C44H30O8 and a molecular weight of 686.72 g/mol. Its IUPAC name is bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
PubChem CID139085404
Molecular FormulaC44H30O8
Molecular Weight686.72 g/mol
Exact Mass686.19
IUPAC Namebis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
SMILESCOc1ccc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5ccc(OC)cc5c4C(=O)c4ccccc4)cc3)c(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C44H30O8/c1-49-33-21-17-27-19-23-37(39(35(27)25-33)41(45)29-9-5-3-6-10-29)51-43(47)31-13-15-32(16-14-31)44(48)52-38-24-20-28-18-22-34(50-2)26-36(28)40(38)42(46)30-11-7-4-8-12-30/h3-26H,1-2H3
InChIKeyLGWMSONYYYLCIH-UHFFFAOYSA-N
XLogP8.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
CID 144750310
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate
CID 23257079
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157

Frequently Asked Questions

What is the IUPAC name of bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate (CID 139085404) is bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate is COc1ccc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5ccc(OC)cc5c4C(=O)c4ccccc4)cc3)c(C(=O)c3ccccc3)c2c1.
What is the InChIKey of bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is LGWMSONYYYLCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O8/c1-49-33-21-17-27-19-23-37(39(35(27)25-33)41(45)29-9-5-3-6-10-29)51-43(47)31-13-15-32(16-14-31)44(48)52-38-24-20-28-18-22-34(50-2)26-36(28)40(38)42(46)30-11-7-4-8-12-30/h3-26H,1-2H3.
What are the key properties of bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate?
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 686.72 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 139085404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).