(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate

C29H26O6 — CID 23038618

IUPAC(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C29H26O6/c1-3-4-19-25(31)35-27-24-18-12-11-17-23(24)26(32-20(2)30)28(33-21-13-7-5-8-14-21)29(27)34-22-15-9-6-10-16-22/h5-18H,3-4,19H2,1-2H3
InChIKeyAIUKSFDVMORJKO-UHFFFAOYSA-N
MW470.52 g/mol
LogP7.45
Rot. Bonds9

About (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate

(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate (PubChem CID 23038618) has the molecular formula C29H26O6 and a molecular weight of 470.52 g/mol. Its IUPAC name is (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
PubChem CID23038618
Molecular FormulaC29H26O6
Molecular Weight470.52 g/mol
Exact Mass470.17
IUPAC Name(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C29H26O6/c1-3-4-19-25(31)35-27-24-18-12-11-17-23(24)26(32-20(2)30)28(33-21-13-7-5-8-14-21)29(27)34-22-15-9-6-10-16-22/h5-18H,3-4,19H2,1-2H3
InChIKeyAIUKSFDVMORJKO-UHFFFAOYSA-N
XLogP7.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl butanoate
CID 20354
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The IUPAC name of (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate (CID 23038618) is (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate.
What is the SMILES notation for (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The canonical SMILES for (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate is CCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccccc12.
What is the InChIKey of (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The InChIKey is AIUKSFDVMORJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O6/c1-3-4-19-25(31)35-27-24-18-12-11-17-23(24)26(32-20(2)30)28(33-21-13-7-5-8-14-21)29(27)34-22-15-9-6-10-16-22/h5-18H,3-4,19H2,1-2H3.
What are the key properties of (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate?
(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate has a molecular weight of 470.52 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate is sourced from PubChem (CID 23038618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).