methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

C28H24Cl2F3NO5 — CID 67545550

IUPACmethyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCN1C(=O)COc2ccc(C(O)(C(C)c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)cc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C28H24Cl2F3NO5/c1-4-34-23-13-18(7-10-24(23)39-14-25(34)35)27(37,28(31,32)33)15(2)19-8-5-16(11-21(19)29)17-6-9-20(22(30)12-17)26(36)38-3/h5-13,15,37H,4,14H2,1-3H3
InChIKeyILKXKCDWQVXTJK-UHFFFAOYSA-N
MW582.40 g/mol
LogP6.75
Rot. Bonds6

About methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (PubChem CID 67545550) has the molecular formula C28H24Cl2F3NO5 and a molecular weight of 582.40 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
PubChem CID67545550
Molecular FormulaC28H24Cl2F3NO5
Molecular Weight582.40 g/mol
Exact Mass581.10
IUPAC Namemethyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCN1C(=O)COc2ccc(C(O)(C(C)c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)cc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C28H24Cl2F3NO5/c1-4-34-23-13-18(7-10-24(23)39-14-25(34)35)27(37,28(31,32)33)15(2)19-8-5-16(11-21(19)29)17-6-9-20(22(30)12-17)26(36)38-3/h5-13,15,37H,4,14H2,1-3H3
InChIKeyILKXKCDWQVXTJK-UHFFFAOYSA-N
XLogP6.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.40
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (CID 67545550) is methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is CCN1C(=O)COc2ccc(C(O)(C(C)c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)cc3Cl)C(F)(F)F)cc21.
What is the InChIKey of methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The InChIKey is ILKXKCDWQVXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3NO5/c1-4-34-23-13-18(7-10-24(23)39-14-25(34)35)27(37,28(31,32)33)15(2)19-8-5-16(11-21(19)29)17-6-9-20(22(30)12-17)26(36)38-3/h5-13,15,37H,4,14H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate has a molecular weight of 582.40 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is sourced from PubChem (CID 67545550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).