ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

C28H27ClF3NO4 — CID 66606972

IUPACethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-22-15-23(28(30,31)32)10-11-25(22)21-12-20(13-24(29)16-21)14-26(34)36-4-2/h5-13,15-16H,3-4,14,17-18H2,1-2H3
InChIKeySYBKFVRCAVMNHI-UHFFFAOYSA-N
MW533.97 g/mol
LogP7.29
Rot. Bonds9

About ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66606972) has the molecular formula C28H27ClF3NO4 and a molecular weight of 533.97 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66606972
Molecular FormulaC28H27ClF3NO4
Molecular Weight533.97 g/mol
Exact Mass533.16
IUPAC Nameethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-22-15-23(28(30,31)32)10-11-25(22)21-12-20(13-24(29)16-21)14-26(34)36-4-2/h5-13,15-16H,3-4,14,17-18H2,1-2H3
InChIKeySYBKFVRCAVMNHI-UHFFFAOYSA-N
XLogP7.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66606972) is ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is CCOC(=O)Cc1cc(Cl)cc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is SYBKFVRCAVMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-22-15-23(28(30,31)32)10-11-25(22)21-12-20(13-24(29)16-21)14-26(34)36-4-2/h5-13,15-16H,3-4,14,17-18H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 533.97 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66606972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).