methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C17H12Cl2F3NO4 — CID 2729402

IUPACmethyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4/c1-27-15(25)16(26,17(20,21)22)10-3-5-11(6-4-10)23-14(24)9-2-7-12(18)13(19)8-9/h2-8,26H,1H3,(H,23,24)
InChIKeySFBJWVSTISVAQL-UHFFFAOYSA-N
MW422.19 g/mol
LogP4.17
Rot. Bonds4

About methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2729402) has the molecular formula C17H12Cl2F3NO4 and a molecular weight of 422.19 g/mol. Its IUPAC name is methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2729402
Molecular FormulaC17H12Cl2F3NO4
Molecular Weight422.19 g/mol
Exact Mass421.01
IUPAC Namemethyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4/c1-27-15(25)16(26,17(20,21)22)10-3-5-11(6-4-10)23-14(24)9-2-7-12(18)13(19)8-9/h2-8,26H,1H3,(H,23,24)
InChIKeySFBJWVSTISVAQL-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2729402) is methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is SFBJWVSTISVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO4/c1-27-15(25)16(26,17(20,21)22)10-3-5-11(6-4-10)23-14(24)9-2-7-12(18)13(19)8-9/h2-8,26H,1H3,(H,23,24).
What are the key properties of methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 422.19 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2729402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).