ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate

C28H22O4 — CID 122214946

IUPACethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
SMILESCCOC(=O)c1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1COC(C)=O
InChIInChI=1S/C28H22O4/c1-3-31-28(30)27-15-25-13-23-11-21-9-19-7-5-4-6-18(19)8-20(21)10-22(23)12-24(25)14-26(27)16-32-17(2)29/h4-15H,3,16H2,1-2H3
InChIKeyDTVQXJDRBWLISI-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.54
Rot. Bonds4

About ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate

ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate (PubChem CID 122214946) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
PubChem CID122214946
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Nameethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
SMILESCCOC(=O)c1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1COC(C)=O
InChIInChI=1S/C28H22O4/c1-3-31-28(30)27-15-25-13-23-11-21-9-19-7-5-4-6-18(19)8-20(21)10-22(23)12-24(25)14-26(27)16-32-17(2)29/h4-15H,3,16H2,1-2H3
InChIKeyDTVQXJDRBWLISI-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
3-ethoxycarbonylnaphthalene-2-diazonium
CID 3698524
anthracene;ethyl carbamate
CID 174381530
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
ethyl acetate;phenanthrene
CID 160726264
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
anthracen-9-ylmethyl acetate
CID 27876
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate?
The IUPAC name of ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate (CID 122214946) is ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate.
What is the SMILES notation for ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate?
The canonical SMILES for ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate is CCOC(=O)c1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1COC(C)=O.
What is the InChIKey of ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate?
The InChIKey is DTVQXJDRBWLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-3-31-28(30)27-15-25-13-23-11-21-9-19-7-5-4-6-18(19)8-20(21)10-22(23)12-24(25)14-26(27)16-32-17(2)29/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate?
ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate is sourced from PubChem (CID 122214946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).