[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate

C29H28O9 — CID 139749700

IUPAC[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1c(OC(=O)CC)c(OC(=O)CC)c2c(OC(=O)CC)cccc2c1C(=O)c1ccccc1
InChIInChI=1S/C29H28O9/c1-5-20(30)35-19-16-12-15-18-24(19)27(36-21(31)6-2)29(38-23(33)8-4)28(37-22(32)7-3)25(18)26(34)17-13-10-9-11-14-17/h9-16H,5-8H2,1-4H3
InChIKeyZUYQKKOOHTWJSV-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.33
Rot. Bonds10

About [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate

[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate (PubChem CID 139749700) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate
PubChem CID139749700
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1c(OC(=O)CC)c(OC(=O)CC)c2c(OC(=O)CC)cccc2c1C(=O)c1ccccc1
InChIInChI=1S/C29H28O9/c1-5-20(30)35-19-16-12-15-18-24(19)27(36-21(31)6-2)29(38-23(33)8-4)28(37-22(32)7-3)25(18)26(34)17-13-10-9-11-14-17/h9-16H,5-8H2,1-4H3
InChIKeyZUYQKKOOHTWJSV-UHFFFAOYSA-N
XLogP5.33
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.33
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

sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride
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(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
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CID 69459736
[2-(hydroxymethyl)phenyl] propanoate
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acridin-9-yl propanoate
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phenyl propanoate
CID 161258381
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
triphenylen-1-yl acetate
CID 87276472
2-propanoyloxybenzoate
CID 23200401
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate?
The IUPAC name of [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate (CID 139749700) is [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate.
What is the SMILES notation for [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate?
The canonical SMILES for [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate is CCC(=O)Oc1c(OC(=O)CC)c(OC(=O)CC)c2c(OC(=O)CC)cccc2c1C(=O)c1ccccc1.
What is the InChIKey of [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate?
The InChIKey is ZUYQKKOOHTWJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-5-20(30)35-19-16-12-15-18-24(19)27(36-21(31)6-2)29(38-23(33)8-4)28(37-22(32)7-3)25(18)26(34)17-13-10-9-11-14-17/h9-16H,5-8H2,1-4H3.
What are the key properties of [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate?
[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate has a molecular weight of 520.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate is sourced from PubChem (CID 139749700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).