ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate

C27H21ClF6O4 — CID 18626577

IUPACethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(-c3cccc(C(F)(F)F)c3)c2)OCC(c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C27H21ClF6O4/c1-2-36-24(35)25(37-14-18(15-38-25)16-5-3-7-20(11-16)26(29,30)31)19-9-10-23(28)22(13-19)17-6-4-8-21(12-17)27(32,33)34/h3-13,18H,2,14-15H2,1H3
InChIKeyXQPCJEPNYFOHSM-UHFFFAOYSA-N
MW558.90 g/mol
LogP7.59
Rot. Bonds5

About ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate

ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate (PubChem CID 18626577) has the molecular formula C27H21ClF6O4 and a molecular weight of 558.90 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate
PubChem CID18626577
Molecular FormulaC27H21ClF6O4
Molecular Weight558.90 g/mol
Exact Mass558.10
IUPAC Nameethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(-c3cccc(C(F)(F)F)c3)c2)OCC(c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C27H21ClF6O4/c1-2-36-24(35)25(37-14-18(15-38-25)16-5-3-7-20(11-16)26(29,30)31)19-9-10-23(28)22(13-19)17-6-4-8-21(12-17)27(32,33)34/h3-13,18H,2,14-15H2,1H3
InChIKeyXQPCJEPNYFOHSM-UHFFFAOYSA-N
XLogP7.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate
CID 13021482
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
4-bromo-1-chloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 173139448
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 70981464
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553692
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate
CID 124674520
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 35512333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate (CID 18626577) is ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate is CCOC(=O)C1(c2ccc(Cl)c(-c3cccc(C(F)(F)F)c3)c2)OCC(c2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate?
The InChIKey is XQPCJEPNYFOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF6O4/c1-2-36-24(35)25(37-14-18(15-38-25)16-5-3-7-20(11-16)26(29,30)31)19-9-10-23(28)22(13-19)17-6-4-8-21(12-17)27(32,33)34/h3-13,18H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate?
ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate has a molecular weight of 558.90 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[3-(trifluoromethyl)phenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 18626577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).