[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate

C28H39ClO8 — CID 19886723

IUPAC[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
SMILESCCCCC(C)COC(=O)Oc1c(OC)c(OC)c(OC(=O)OCC(C)CCCC)c2cc(Cl)ccc12
InChIInChI=1S/C28H39ClO8/c1-7-9-11-18(3)16-34-27(30)36-23-21-14-13-20(29)15-22(21)24(26(33-6)25(23)32-5)37-28(31)35-17-19(4)12-10-8-2/h13-15,18-19H,7-12,16-17H2,1-6H3
InChIKeyHRSGOTFLXJSJGP-UHFFFAOYSA-N
MW539.07 g/mol
LogP8.19
Rot. Bonds14

About [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate

[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate (PubChem CID 19886723) has the molecular formula C28H39ClO8 and a molecular weight of 539.07 g/mol. Its IUPAC name is [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate.

Molecular Properties

Compound Name[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
PubChem CID19886723
Molecular FormulaC28H39ClO8
Molecular Weight539.07 g/mol
Exact Mass538.23
IUPAC Name[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
SMILESCCCCC(C)COC(=O)Oc1c(OC)c(OC)c(OC(=O)OCC(C)CCCC)c2cc(Cl)ccc12
InChIInChI=1S/C28H39ClO8/c1-7-9-11-18(3)16-34-27(30)36-23-21-14-13-20(29)15-22(21)24(26(33-6)25(23)32-5)37-28(31)35-17-19(4)12-10-8-2/h13-15,18-19H,7-12,16-17H2,1-6H3
InChIKeyHRSGOTFLXJSJGP-UHFFFAOYSA-N
XLogP8.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886888
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
CID 135239718
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
[7-(4-chlorophenyl)sulfinyl-4-(1-iodohexoxy)-2,3-dimethoxynaphthalen-1-yl] acetate
CID 23038502
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate (CID 19886723) is [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate.
What is the SMILES notation for [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The canonical SMILES for [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate is CCCCC(C)COC(=O)Oc1c(OC)c(OC)c(OC(=O)OCC(C)CCCC)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The InChIKey is HRSGOTFLXJSJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClO8/c1-7-9-11-18(3)16-34-27(30)36-23-21-14-13-20(29)15-22(21)24(26(33-6)25(23)32-5)37-28(31)35-17-19(4)12-10-8-2/h13-15,18-19H,7-12,16-17H2,1-6H3.
What are the key properties of [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate has a molecular weight of 539.07 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate is sourced from PubChem (CID 19886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).