2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid

C30H24F5NO4 — CID 91489982

IUPAC2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
SMILESCCCOc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CC1(C(=O)c2ccc(C(F)(F)F)cc2F)C=CC=N1
InChIInChI=1S/C30H24F5NO4/c1-3-11-40-26-8-5-18(22-15-23(28(38)39)24(31)12-17(22)2)13-19(26)16-29(9-4-10-36-29)27(37)21-7-6-20(14-25(21)32)30(33,34)35/h4-10,12-15H,3,11,16H2,1-2H3,(H,38,39)
InChIKeyPCHYYSYUKOVQAW-UHFFFAOYSA-N
MW557.52 g/mol
LogP7.25
Rot. Bonds9

About 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid

2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid (PubChem CID 91489982) has the molecular formula C30H24F5NO4 and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
PubChem CID91489982
Molecular FormulaC30H24F5NO4
Molecular Weight557.52 g/mol
Exact Mass557.16
IUPAC Name2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
SMILESCCCOc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CC1(C(=O)c2ccc(C(F)(F)F)cc2F)C=CC=N1
InChIInChI=1S/C30H24F5NO4/c1-3-11-40-26-8-5-18(22-15-23(28(38)39)24(31)12-17(22)2)13-19(26)16-29(9-4-10-36-29)27(37)21-7-6-20(14-25(21)32)30(33,34)35/h4-10,12-15H,3,11,16H2,1-2H3,(H,38,39)
InChIKeyPCHYYSYUKOVQAW-UHFFFAOYSA-N
XLogP7.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid (CID 91489982) is 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid is CCCOc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CC1(C(=O)c2ccc(C(F)(F)F)cc2F)C=CC=N1.
What is the InChIKey of 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The InChIKey is PCHYYSYUKOVQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5NO4/c1-3-11-40-26-8-5-18(22-15-23(28(38)39)24(31)12-17(22)2)13-19(26)16-29(9-4-10-36-29)27(37)21-7-6-20(14-25(21)32)30(33,34)35/h4-10,12-15H,3,11,16H2,1-2H3,(H,38,39).
What are the key properties of 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid?
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid has a molecular weight of 557.52 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 91489982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).