[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate

C28H30Cl2O6 — CID 23038401

IUPAC[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
SMILESCCCC(C)(C)C(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2ccccc2Cl)c2cc(Cl)ccc12
InChIInChI=1S/C28H30Cl2O6/c1-6-15-28(4,5)27(32)36-22-18-14-13-17(29)16-20(18)23(25(34-8-3)24(22)33-7-2)35-26(31)19-11-9-10-12-21(19)30/h9-14,16H,6-8,15H2,1-5H3
InChIKeyRHZXSDUEABHFKH-UHFFFAOYSA-N
MW533.45 g/mol
LogP7.89
Rot. Bonds10

About [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate

[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate (PubChem CID 23038401) has the molecular formula C28H30Cl2O6 and a molecular weight of 533.45 g/mol. Its IUPAC name is [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
PubChem CID23038401
Molecular FormulaC28H30Cl2O6
Molecular Weight533.45 g/mol
Exact Mass532.14
IUPAC Name[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
SMILESCCCC(C)(C)C(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2ccccc2Cl)c2cc(Cl)ccc12
InChIInChI=1S/C28H30Cl2O6/c1-6-15-28(4,5)27(32)36-22-18-14-13-17(29)16-20(18)23(25(34-8-3)24(22)33-7-2)35-26(31)19-11-9-10-12-21(19)30/h9-14,16H,6-8,15H2,1-5H3
InChIKeyRHZXSDUEABHFKH-UHFFFAOYSA-N
XLogP7.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 57.89
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-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
[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-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
CID 23038252
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate
CID 67897943
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 54314099
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565

Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate?
The IUPAC name of [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate (CID 23038401) is [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate.
What is the SMILES notation for [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate?
The canonical SMILES for [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate is CCCC(C)(C)C(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2ccccc2Cl)c2cc(Cl)ccc12.
What is the InChIKey of [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate?
The InChIKey is RHZXSDUEABHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2O6/c1-6-15-28(4,5)27(32)36-22-18-14-13-17(29)16-20(18)23(25(34-8-3)24(22)33-7-2)35-26(31)19-11-9-10-12-21(19)30/h9-14,16H,6-8,15H2,1-5H3.
What are the key properties of [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate?
[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate has a molecular weight of 533.45 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate is sourced from PubChem (CID 23038401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).