2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione

C45H32ClF10NO6 — CID 157067353

IUPAC2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C26H17ClF5NO3.C19H15F5O3/c1-14-2-8-23(33(14)18-6-7-21(27)19(12-18)25(34)35)20-10-16(26(30,31)32)4-9-24(20)36-13-15-3-5-17(28)11-22(15)29;1-11(25)2-6-17(26)15-8-13(19(22,23)24)4-7-18(15)27-10-12-3-5-14(20)9-16(12)21/h2-12H,13H2,1H3,(H,34,35);3-5,7-9H,2,6,10H2,1H3
InChIKeyACALWNNCAZJMDO-UHFFFAOYSA-N
MW908.18 g/mol
LogP12.79
Rot. Bonds13

About 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione

2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione (PubChem CID 157067353) has the molecular formula C45H32ClF10NO6 and a molecular weight of 908.18 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione.

Molecular Properties

Compound Name2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
PubChem CID157067353
Molecular FormulaC45H32ClF10NO6
Molecular Weight908.18 g/mol
Exact Mass907.18
IUPAC Name2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C26H17ClF5NO3.C19H15F5O3/c1-14-2-8-23(33(14)18-6-7-21(27)19(12-18)25(34)35)20-10-16(26(30,31)32)4-9-24(20)36-13-15-3-5-17(28)11-22(15)29;1-11(25)2-6-17(26)15-8-13(19(22,23)24)4-7-18(15)27-10-12-3-5-14(20)9-16(12)21/h2-12H,13H2,1H3,(H,34,35);3-5,7-9H,2,6,10H2,1H3
InChIKeyACALWNNCAZJMDO-UHFFFAOYSA-N
XLogP12.79
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.18
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione?
The IUPAC name of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione (CID 157067353) is 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione.
What is the SMILES notation for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione?
The canonical SMILES for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione is CC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione?
The InChIKey is ACALWNNCAZJMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF5NO3.C19H15F5O3/c1-14-2-8-23(33(14)18-6-7-21(27)19(12-18)25(34)35)20-10-16(26(30,31)32)4-9-24(20)36-13-15-3-5-17(28)11-22(15)29;1-11(25)2-6-17(26)15-8-13(19(22,23)24)4-7-18(15)27-10-12-3-5-14(20)9-16(12)21/h2-12H,13H2,1H3,(H,34,35);3-5,7-9H,2,6,10H2,1H3.
What are the key properties of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione?
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione has a molecular weight of 908.18 g/mol, XLogP of 12.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione is sourced from PubChem (CID 157067353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).