1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid

C37H27F3N2O4 — CID 66914166

IUPAC1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)c1C(=O)O
InChIInChI=1S/C37H27F3N2O4/c1-23-17-18-42(34(23)36(44)45)21-24-13-15-25(16-14-24)22-46-28-10-5-9-27(19-28)32-29-11-6-12-31(37(38,39)40)33(29)41-20-30(32)35(43)26-7-3-2-4-8-26/h2-20H,21-22H2,1H3,(H,44,45)
InChIKeyMKMYSXHOSNQMFM-UHFFFAOYSA-N
MW620.63 g/mol
LogP8.59
Rot. Bonds9

About 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid

1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 66914166) has the molecular formula C37H27F3N2O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID66914166
Molecular FormulaC37H27F3N2O4
Molecular Weight620.63 g/mol
Exact Mass620.19
IUPAC Name1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)c1C(=O)O
InChIInChI=1S/C37H27F3N2O4/c1-23-17-18-42(34(23)36(44)45)21-24-13-15-25(16-14-24)22-46-28-10-5-9-27(19-28)32-29-11-6-12-31(37(38,39)40)33(29)41-20-30(32)35(43)26-7-3-2-4-8-26/h2-20H,21-22H2,1H3,(H,44,45)
InChIKeyMKMYSXHOSNQMFM-UHFFFAOYSA-N
XLogP8.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid (CID 66914166) is 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid is Cc1ccn(Cc2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)c1C(=O)O.
What is the InChIKey of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is MKMYSXHOSNQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O4/c1-23-17-18-42(34(23)36(44)45)21-24-13-15-25(16-14-24)22-46-28-10-5-9-27(19-28)32-29-11-6-12-31(37(38,39)40)33(29)41-20-30(32)35(43)26-7-3-2-4-8-26/h2-20H,21-22H2,1H3,(H,44,45).
What are the key properties of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid?
1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 620.63 g/mol, XLogP of 8.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 66914166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).