methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate

C24H20ClF2NO4 — CID 126544431

IUPACmethyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)COCc2ccccc2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H20ClF2NO4/c1-31-24(30)17-7-8-18(22(27)11-17)13-28(19-9-10-21(26)20(25)12-19)23(29)15-32-14-16-5-3-2-4-6-16/h2-12H,13-15H2,1H3
InChIKeyYNSALNLKKROULR-UHFFFAOYSA-N
MW459.88 g/mol
LogP5.15
Rot. Bonds8

About methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate

methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate (PubChem CID 126544431) has the molecular formula C24H20ClF2NO4 and a molecular weight of 459.88 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate
PubChem CID126544431
Molecular FormulaC24H20ClF2NO4
Molecular Weight459.88 g/mol
Exact Mass459.10
IUPAC Namemethyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)COCc2ccccc2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H20ClF2NO4/c1-31-24(30)17-7-8-18(22(27)11-17)13-28(19-9-10-21(26)20(25)12-19)23(29)15-32-14-16-5-3-2-4-6-16/h2-12H,13-15H2,1H3
InChIKeyYNSALNLKKROULR-UHFFFAOYSA-N
XLogP5.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate (CID 126544431) is methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)COCc2ccccc2)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate?
The InChIKey is YNSALNLKKROULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO4/c1-31-24(30)17-7-8-18(22(27)11-17)13-28(19-9-10-21(26)20(25)12-19)23(29)15-32-14-16-5-3-2-4-6-16/h2-12H,13-15H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate?
methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate has a molecular weight of 459.88 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 126544431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).