[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate

C23H22Cl2O5 — CID 23038575

IUPAC[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
SMILESCCOc1c(OCC)c(OC(C)=O)c2ccc(Cl)cc2c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2O5/c1-4-27-22-20(29-13-15-6-8-16(24)9-7-15)19-12-17(25)10-11-18(19)21(30-14(3)26)23(22)28-5-2/h6-12H,4-5,13H2,1-3H3
InChIKeyKHDNFBUQHPDHKF-UHFFFAOYSA-N
MW449.33 g/mol
LogP6.45
Rot. Bonds8

About [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate

[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate (PubChem CID 23038575) has the molecular formula C23H22Cl2O5 and a molecular weight of 449.33 g/mol. Its IUPAC name is [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
PubChem CID23038575
Molecular FormulaC23H22Cl2O5
Molecular Weight449.33 g/mol
Exact Mass448.08
IUPAC Name[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
SMILESCCOc1c(OCC)c(OC(C)=O)c2ccc(Cl)cc2c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2O5/c1-4-27-22-20(29-13-15-6-8-16(24)9-7-15)19-12-17(25)10-11-18(19)21(30-14(3)26)23(22)28-5-2/h6-12H,4-5,13H2,1-3H3
InChIKeyKHDNFBUQHPDHKF-UHFFFAOYSA-N
XLogP6.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69116248
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898
[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
CID 23038401
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate?
The IUPAC name of [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate (CID 23038575) is [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate?
The canonical SMILES for [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate is CCOc1c(OCC)c(OC(C)=O)c2ccc(Cl)cc2c1OCc1ccc(Cl)cc1.
What is the InChIKey of [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate?
The InChIKey is KHDNFBUQHPDHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2O5/c1-4-27-22-20(29-13-15-6-8-16(24)9-7-15)19-12-17(25)10-11-18(19)21(30-14(3)26)23(22)28-5-2/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate?
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate has a molecular weight of 449.33 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).