[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate

C28H26O4 — CID 11004443

IUPAC[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
SMILESCCCC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIInChI=1S/C28H26O4/c1-3-9-25(29)31-23-17-15-19-11-5-7-13-21(19)27(23)28-22-14-8-6-12-20(22)16-18-24(28)32-26(30)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3
InChIKeyXJFPLWGQOGSRBD-UHFFFAOYSA-N
MW426.51 g/mol
LogP7.07
Rot. Bonds7

About [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate

[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate (PubChem CID 11004443) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate.

Molecular Properties

Compound Name[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
PubChem CID11004443
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
SMILESCCCC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIInChI=1S/C28H26O4/c1-3-9-25(29)31-23-17-15-19-11-5-7-13-21(19)27(23)28-22-14-8-6-12-20(22)16-18-24(28)32-26(30)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3
InChIKeyXJFPLWGQOGSRBD-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
CID 10578462
CID 58090275
CID 58090275
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
phenyl butanoate
CID 20354
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
(2-butanoyloxy-4-phenoxyphenyl) butanoate
CID 140675552
[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate
CID 127258556
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-phenylbutanoate
CID 14362613
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153

Frequently Asked Questions

What is the IUPAC name of [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate?
The IUPAC name of [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate (CID 11004443) is [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate.
What is the SMILES notation for [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate?
The canonical SMILES for [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate is CCCC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12.
What is the InChIKey of [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate?
The InChIKey is XJFPLWGQOGSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-3-9-25(29)31-23-17-15-19-11-5-7-13-21(19)27(23)28-22-14-8-6-12-20(22)16-18-24(28)32-26(30)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3.
What are the key properties of [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate?
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate has a molecular weight of 426.51 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate is sourced from PubChem (CID 11004443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).