[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate

C33H33ClO6 — CID 23038252

IUPAC[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1c(Oc2cccc(C)c2)c(Oc2cccc(C)c2)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C33H33ClO6/c1-7-16-33(5,6)32(36)40-29-27-19-23(34)14-15-26(27)28(37-22(4)35)30(38-24-12-8-10-20(2)17-24)31(29)39-25-13-9-11-21(3)18-25/h8-15,17-19H,7,16H2,1-6H3
InChIKeyCWFSZEFXDIEHDT-UHFFFAOYSA-N
MW561.07 g/mol
LogP9.35
Rot. Bonds9

About [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate

[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate (PubChem CID 23038252) has the molecular formula C33H33ClO6 and a molecular weight of 561.07 g/mol. Its IUPAC name is [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
PubChem CID23038252
Molecular FormulaC33H33ClO6
Molecular Weight561.07 g/mol
Exact Mass560.20
IUPAC Name[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1c(Oc2cccc(C)c2)c(Oc2cccc(C)c2)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C33H33ClO6/c1-7-16-33(5,6)32(36)40-29-27-19-23(34)14-15-26(27)28(37-22(4)35)30(38-24-12-8-10-20(2)17-24)31(29)39-25-13-9-11-21(3)18-25/h8-15,17-19H,7,16H2,1-6H3
InChIKeyCWFSZEFXDIEHDT-UHFFFAOYSA-N
XLogP9.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.07
LogP ≤ 59.35
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

[4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene
CID 23038180
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
CID 23038401
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
CID 174325893
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate?
The IUPAC name of [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate (CID 23038252) is [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate.
What is the SMILES notation for [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate?
The canonical SMILES for [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)Oc1c(Oc2cccc(C)c2)c(Oc2cccc(C)c2)c(OC(C)=O)c2ccc(Cl)cc12.
What is the InChIKey of [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate?
The InChIKey is CWFSZEFXDIEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClO6/c1-7-16-33(5,6)32(36)40-29-27-19-23(34)14-15-26(27)28(37-22(4)35)30(38-24-12-8-10-20(2)17-24)31(29)39-25-13-9-11-21(3)18-25/h8-15,17-19H,7,16H2,1-6H3.
What are the key properties of [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate?
[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate has a molecular weight of 561.07 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate is sourced from PubChem (CID 23038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).