ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C18H16BrF3O4 — CID 102146618

IUPACethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(OCc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C18H16BrF3O4/c1-2-25-16(23)17(24,18(20,21)22)13-5-9-15(10-6-13)26-11-12-3-7-14(19)8-4-12/h3-10,24H,2,11H2,1H3/t17-/m0/s1
InChIKeyYTJZWSBLVXGRPK-KRWDZBQOSA-N
MW433.22 g/mol
LogP4.34
Rot. Bonds6

About ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 102146618) has the molecular formula C18H16BrF3O4 and a molecular weight of 433.22 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID102146618
Molecular FormulaC18H16BrF3O4
Molecular Weight433.22 g/mol
Exact Mass432.02
IUPAC Nameethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(OCc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C18H16BrF3O4/c1-2-25-16(23)17(24,18(20,21)22)13-5-9-15(10-6-13)26-11-12-3-7-14(19)8-4-12/h3-10,24H,2,11H2,1H3/t17-/m0/s1
InChIKeyYTJZWSBLVXGRPK-KRWDZBQOSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-2-(4-phenoxyphenyl)propanoic acid
CID 10422632
(S)-3-{4-[(E)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44320897
(S)-3-{4-[(Z)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321441
(S)-3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321572
Lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate
CID 25178161
3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-ethoxypropanoic acid
CID 44407519
4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid
CID 46228655
3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid
CID 71652192
Hydroxy[bis(4-methoxyphenyl)]acetic acid
CID 232758
Ethyl 2-(4-phenoxyphenyl)lactate
CID 10859095
3-(4-Bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10808678

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 102146618) is ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](O)(c1ccc(OCc2ccc(Br)cc2)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is YTJZWSBLVXGRPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16BrF3O4/c1-2-25-16(23)17(24,18(20,21)22)13-5-9-15(10-6-13)26-11-12-3-7-14(19)8-4-12/h3-10,24H,2,11H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 433.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 102146618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).