[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate

C22H29ClO5 — CID 23038458

IUPAC[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate
SMILESCCCC(C)Oc1c(OC(C)CCC)c(OC(C)=O)c2c(Cl)cccc2c1O
InChIInChI=1S/C22H29ClO5/c1-6-9-13(3)26-21-19(25)16-11-8-12-17(23)18(16)20(28-15(5)24)22(21)27-14(4)10-7-2/h8,11-14,25H,6-7,9-10H2,1-5H3
InChIKeyLZOXGNPKMHVICF-UHFFFAOYSA-N
MW408.92 g/mol
LogP6.26
Rot. Bonds9

About [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate

[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate (PubChem CID 23038458) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate
PubChem CID23038458
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate
SMILESCCCC(C)Oc1c(OC(C)CCC)c(OC(C)=O)c2c(Cl)cccc2c1O
InChIInChI=1S/C22H29ClO5/c1-6-9-13(3)26-21-19(25)16-11-8-12-17(23)18(16)20(28-15(5)24)22(21)27-14(4)10-7-2/h8,11-14,25H,6-7,9-10H2,1-5H3
InChIKeyLZOXGNPKMHVICF-UHFFFAOYSA-N
XLogP6.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.92
LogP ≤ 56.26
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

1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
CID 139930127
[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate
CID 67897629
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872689
(3-methoxy-2-pentan-2-yloxyphenyl)methanol
CID 107892192
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
3-fluoro-2-pentan-2-yloxybenzoic acid
CID 102980945
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
CID 107896175
(3-fluoro-2-pentan-2-yloxyphenyl)methanol
CID 107892337
[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 [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate?
The IUPAC name of [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate (CID 23038458) is [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate?
The canonical SMILES for [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate is CCCC(C)Oc1c(OC(C)CCC)c(OC(C)=O)c2c(Cl)cccc2c1O.
What is the InChIKey of [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate?
The InChIKey is LZOXGNPKMHVICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO5/c1-6-9-13(3)26-21-19(25)16-11-8-12-17(23)18(16)20(28-15(5)24)22(21)27-14(4)10-7-2/h8,11-14,25H,6-7,9-10H2,1-5H3.
What are the key properties of [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate?
[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate has a molecular weight of 408.92 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 23038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).