methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate

C17H11F6NO4 — CID 152740612

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(N)=O)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6NO4/c1-28-15(27)10-2-3-11(25)13(14(24)26)12(10)7-4-8(16(18,19)20)6-9(5-7)17(21,22)23/h2-6,25H,1H3,(H2,24,26)
InChIKeyZZNOCWCKZDKRPU-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.98
Rot. Bonds3

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate (PubChem CID 152740612) has the molecular formula C17H11F6NO4 and a molecular weight of 407.27 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate
PubChem CID152740612
Molecular FormulaC17H11F6NO4
Molecular Weight407.27 g/mol
Exact Mass407.06
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(N)=O)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6NO4/c1-28-15(27)10-2-3-11(25)13(14(24)26)12(10)7-4-8(16(18,19)20)6-9(5-7)17(21,22)23/h2-6,25H,1H3,(H2,24,26)
InChIKeyZZNOCWCKZDKRPU-UHFFFAOYSA-N
XLogP3.98
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 169133865
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-hydroxybenzoate
CID 86597400
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate (CID 152740612) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C(N)=O)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate?
The InChIKey is ZZNOCWCKZDKRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO4/c1-28-15(27)10-2-3-11(25)13(14(24)26)12(10)7-4-8(16(18,19)20)6-9(5-7)17(21,22)23/h2-6,25H,1H3,(H2,24,26).
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate has a molecular weight of 407.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-carbamoyl-4-hydroxybenzoate is sourced from PubChem (CID 152740612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).