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

C24H33ClO5 — CID 149158610

IUPAC[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
SMILESCCCCOc1c(OC(C)CC)c(OC(C)CC)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C24H33ClO5/c1-7-10-13-27-21-20-14-18(25)11-12-19(20)22(30-17(6)26)24(29-16(5)9-3)23(21)28-15(4)8-2/h11-12,14-16H,7-10,13H2,1-6H3
InChIKeyLNHXERWQYNAXIT-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.95
Rot. Bonds11

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

[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate (PubChem CID 149158610) has the molecular formula C24H33ClO5 and a molecular weight of 436.98 g/mol. Its IUPAC name is [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
PubChem CID149158610
Molecular FormulaC24H33ClO5
Molecular Weight436.98 g/mol
Exact Mass436.20
IUPAC Name[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
SMILESCCCCOc1c(OC(C)CC)c(OC(C)CC)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C24H33ClO5/c1-7-10-13-27-21-20-14-18(25)11-12-19(20)22(30-17(6)26)24(29-16(5)9-3)23(21)28-15(4)8-2/h11-12,14-16H,7-10,13H2,1-6H3
InChIKeyLNHXERWQYNAXIT-UHFFFAOYSA-N
XLogP6.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550
9,10-di(butan-2-yloxy)-2-chloroanthracene
CID 139930239
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-dioctoxyanthracene
CID 135239618

Frequently Asked Questions

What is the IUPAC name of [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate?
The IUPAC name of [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate (CID 149158610) is [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate.
What is the SMILES notation for [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate?
The canonical SMILES for [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate is CCCCOc1c(OC(C)CC)c(OC(C)CC)c(OC(C)=O)c2ccc(Cl)cc12.
What is the InChIKey of [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate?
The InChIKey is LNHXERWQYNAXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO5/c1-7-10-13-27-21-20-14-18(25)11-12-19(20)22(30-17(6)26)24(29-16(5)9-3)23(21)28-15(4)8-2/h11-12,14-16H,7-10,13H2,1-6H3.
What are the key properties of [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate?
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate has a molecular weight of 436.98 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate is sourced from PubChem (CID 149158610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).