[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate

C30H25ClF2O6 — CID 23038540

IUPAC[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2cc(Cl)ccc2c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25ClF2O6/c1-3-15-36-27-25(38-29(34)18-5-10-21(32)11-6-18)23-14-9-20(31)17-24(23)26(28(27)37-16-4-2)39-30(35)19-7-12-22(33)13-8-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyZKDXJKIPWWCIIF-UHFFFAOYSA-N
MW554.97 g/mol
LogP7.79
Rot. Bonds10

About [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate

[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate (PubChem CID 23038540) has the molecular formula C30H25ClF2O6 and a molecular weight of 554.97 g/mol. Its IUPAC name is [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
PubChem CID23038540
Molecular FormulaC30H25ClF2O6
Molecular Weight554.97 g/mol
Exact Mass554.13
IUPAC Name[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2cc(Cl)ccc2c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25ClF2O6/c1-3-15-36-27-25(38-29(34)18-5-10-21(32)11-6-18)23-14-9-20(31)17-24(23)26(28(27)37-16-4-2)39-30(35)19-7-12-22(33)13-8-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyZKDXJKIPWWCIIF-UHFFFAOYSA-N
XLogP7.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 57.79
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-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
CID 149158570
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
(4-chloro-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 63081224

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate?
The IUPAC name of [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate (CID 23038540) is [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate.
What is the SMILES notation for [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate?
The canonical SMILES for [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate is CCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2cc(Cl)ccc2c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate?
The InChIKey is ZKDXJKIPWWCIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2O6/c1-3-15-36-27-25(38-29(34)18-5-10-21(32)11-6-18)23-14-9-20(31)17-24(23)26(28(27)37-16-4-2)39-30(35)19-7-12-22(33)13-8-19/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate?
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate has a molecular weight of 554.97 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate is sourced from PubChem (CID 23038540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).