4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate

C26H18ClFO4 — CID 142540923

IUPAC4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OF)cc1-c1cccc2ccccc12
InChIInChI=1S/C26H18ClFO4/c1-2-31-25(29)22-15-21(19-11-5-6-13-24(19)27)23(26(30)32-28)14-20(22)18-12-7-9-16-8-3-4-10-17(16)18/h3-15H,2H2,1H3
InChIKeyGYQUJCLITIKDPR-UHFFFAOYSA-N
MW448.88 g/mol
LogP7.05
Rot. Bonds5

About 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate

4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate (PubChem CID 142540923) has the molecular formula C26H18ClFO4 and a molecular weight of 448.88 g/mol. Its IUPAC name is 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate
PubChem CID142540923
Molecular FormulaC26H18ClFO4
Molecular Weight448.88 g/mol
Exact Mass448.09
IUPAC Name4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OF)cc1-c1cccc2ccccc12
InChIInChI=1S/C26H18ClFO4/c1-2-31-25(29)22-15-21(19-11-5-6-13-24(19)27)23(26(30)32-28)14-20(22)18-12-7-9-16-8-3-4-10-17(16)18/h3-15H,2H2,1H3
InChIKeyGYQUJCLITIKDPR-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
1,6,7,12-Tetrachloroperylene tetracarboxylic acid dianhydride
CID 12138167
Diethylhexyl 2,6-naphthalate
CID 9954918
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
Methyl phenanthrene-9-carboxylate
CID 226767
Methyl 1-triphenylenecarboxylate
CID 362115
1,1'-Biphenyl-4-carboxylic acid, 2'-chloro-, ethyl ester
CID 3068856
1,1'-Biphenyl-4-carboxylic acid, 2'-chloro-, 1-methylethyl ester
CID 3068857
AR-D45 Dimethyl 4,5-phenanthrenedicarboxylate
CID 5051696
2-Naphthalenecarboxylic acid, phenylmethyl ester
CID 6452844

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate (CID 142540923) is 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OF)cc1-c1cccc2ccccc12.
What is the InChIKey of 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate?
The InChIKey is GYQUJCLITIKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFO4/c1-2-31-25(29)22-15-21(19-11-5-6-13-24(19)27)23(26(30)32-28)14-20(22)18-12-7-9-16-8-3-4-10-17(16)18/h3-15H,2H2,1H3.
What are the key properties of 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate?
4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate has a molecular weight of 448.88 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 142540923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).