[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate

C25H33ClO6 — CID 56628550

IUPAC[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
SMILESCCC(C)Oc1c(OC(C)CC)c(OC(=O)CC(C)C)c2ccc(Cl)cc2c1OC(C)=O
InChIInChI=1S/C25H33ClO6/c1-8-15(5)29-24-22(32-21(28)12-14(3)4)19-11-10-18(26)13-20(19)23(31-17(7)27)25(24)30-16(6)9-2/h10-11,13-16H,8-9,12H2,1-7H3
InChIKeyWZNPECGKQZWEFW-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.72
Rot. Bonds10

About [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate

[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate (PubChem CID 56628550) has the molecular formula C25H33ClO6 and a molecular weight of 464.99 g/mol. Its IUPAC name is [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
PubChem CID56628550
Molecular FormulaC25H33ClO6
Molecular Weight464.99 g/mol
Exact Mass464.20
IUPAC Name[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
SMILESCCC(C)Oc1c(OC(C)CC)c(OC(=O)CC(C)C)c2ccc(Cl)cc2c1OC(C)=O
InChIInChI=1S/C25H33ClO6/c1-8-15(5)29-24-22(32-21(28)12-14(3)4)19-11-10-18(26)13-20(19)23(31-17(7)27)25(24)30-16(6)9-2/h10-11,13-16H,8-9,12H2,1-7H3
InChIKeyWZNPECGKQZWEFW-UHFFFAOYSA-N
XLogP6.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.72
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

[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
9,10-di(butan-2-yloxy)-2-chloroanthracene
CID 139930239
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate
CID 23038701
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
CID 91698591

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate?
The IUPAC name of [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate (CID 56628550) is [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate.
What is the SMILES notation for [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate?
The canonical SMILES for [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate is CCC(C)Oc1c(OC(C)CC)c(OC(=O)CC(C)C)c2ccc(Cl)cc2c1OC(C)=O.
What is the InChIKey of [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate?
The InChIKey is WZNPECGKQZWEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO6/c1-8-15(5)29-24-22(32-21(28)12-14(3)4)19-11-10-18(26)13-20(19)23(31-17(7)27)25(24)30-16(6)9-2/h10-11,13-16H,8-9,12H2,1-7H3.
What are the key properties of [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate?
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate has a molecular weight of 464.99 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate is sourced from PubChem (CID 56628550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).