[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate

C22H29ClO5 — CID 23038828

IUPAC[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(OCC(C)(C)C)c(OCC(C)(C)C)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C22H29ClO5/c1-13(24)28-18-15-9-8-14(23)10-16(15)17(25)19(26-11-21(2,3)4)20(18)27-12-22(5,6)7/h8-10,25H,11-12H2,1-7H3
InChIKeyKEONSCZDGAWIMF-UHFFFAOYSA-N
MW408.92 g/mol
LogP5.97
Rot. Bonds5

About [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate

[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate (PubChem CID 23038828) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
PubChem CID23038828
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(OCC(C)(C)C)c(OCC(C)(C)C)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C22H29ClO5/c1-13(24)28-18-15-9-8-14(23)10-16(15)17(25)19(26-11-21(2,3)4)20(18)27-12-22(5,6)7/h8-10,25H,11-12H2,1-7H3
InChIKeyKEONSCZDGAWIMF-UHFFFAOYSA-N
XLogP5.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550
[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
CID 23038252

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate?
The IUPAC name of [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate (CID 23038828) is [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate.
What is the SMILES notation for [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate?
The canonical SMILES for [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate is CC(=O)Oc1c(OCC(C)(C)C)c(OCC(C)(C)C)c(O)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate?
The InChIKey is KEONSCZDGAWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO5/c1-13(24)28-18-15-9-8-14(23)10-16(15)17(25)19(26-11-21(2,3)4)20(18)27-12-22(5,6)7/h8-10,25H,11-12H2,1-7H3.
What are the key properties of [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate?
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate has a molecular weight of 408.92 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).