(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate

C27H28ClFO6 — CID 149158565

IUPAC(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2ccc(Cl)cc2c1OC(=O)CCC
InChIInChI=1S/C27H28ClFO6/c1-4-7-22(30)34-24-21-16-18(28)10-13-20(21)23(25(32-14-5-2)26(24)33-15-6-3)35-27(31)17-8-11-19(29)12-9-17/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyDIXQFOCZABTERY-UHFFFAOYSA-N
MW502.97 g/mol
LogP7.13
Rot. Bonds11

About (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate

(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate (PubChem CID 149158565) has the molecular formula C27H28ClFO6 and a molecular weight of 502.97 g/mol. Its IUPAC name is (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
PubChem CID149158565
Molecular FormulaC27H28ClFO6
Molecular Weight502.97 g/mol
Exact Mass502.16
IUPAC Name(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2ccc(Cl)cc2c1OC(=O)CCC
InChIInChI=1S/C27H28ClFO6/c1-4-7-22(30)34-24-21-16-18(28)10-13-20(21)23(25(32-14-5-2)26(24)33-15-6-3)35-27(31)17-8-11-19(29)12-9-17/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyDIXQFOCZABTERY-UHFFFAOYSA-N
XLogP7.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 57.13
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

[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
CID 149158570
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223

Frequently Asked Questions

What is the IUPAC name of (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate?
The IUPAC name of (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate (CID 149158565) is (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate.
What is the SMILES notation for (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate?
The canonical SMILES for (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate is CCCOc1c(OCCC)c(OC(=O)c2ccc(F)cc2)c2ccc(Cl)cc2c1OC(=O)CCC.
What is the InChIKey of (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate?
The InChIKey is DIXQFOCZABTERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFO6/c1-4-7-22(30)34-24-21-16-18(28)10-13-20(21)23(25(32-14-5-2)26(24)33-15-6-3)35-27(31)17-8-11-19(29)12-9-17/h8-13,16H,4-7,14-15H2,1-3H3.
What are the key properties of (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate?
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate has a molecular weight of 502.97 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate is sourced from PubChem (CID 149158565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).