3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione

C47H40Cl2F4N2O7 — CID 158836241

IUPAC3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Cl)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCOCC2)c1
InChIInChI=1S/C29H25ClF2N2O4.C18H15ClF2O3/c1-18-2-6-27(25-14-21(30)4-7-28(25)38-17-19-3-5-22(31)15-26(19)32)34(18)24-13-20(29(35)36)12-23(16-24)33-8-10-37-11-9-33;1-11(22)2-6-17(23)15-8-13(19)4-7-18(15)24-10-12-3-5-14(20)9-16(12)21/h2-7,12-16H,8-11,17H2,1H3,(H,35,36);3-5,7-9H,2,6,10H2,1H3
InChIKeyIXRFSBAFDZCVLA-UHFFFAOYSA-N
MW891.74 g/mol
LogP11.25
Rot. Bonds14

About 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione

3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione (PubChem CID 158836241) has the molecular formula C47H40Cl2F4N2O7 and a molecular weight of 891.74 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione.

Molecular Properties

Compound Name3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
PubChem CID158836241
Molecular FormulaC47H40Cl2F4N2O7
Molecular Weight891.74 g/mol
Exact Mass890.21
IUPAC Name3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Cl)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCOCC2)c1
InChIInChI=1S/C29H25ClF2N2O4.C18H15ClF2O3/c1-18-2-6-27(25-14-21(30)4-7-28(25)38-17-19-3-5-22(31)15-26(19)32)34(18)24-13-20(29(35)36)12-23(16-24)33-8-10-37-11-9-33;1-11(22)2-6-17(23)15-8-13(19)4-7-18(15)24-10-12-3-5-14(20)9-16(12)21/h2-7,12-16H,8-11,17H2,1H3,(H,35,36);3-5,7-9H,2,6,10H2,1H3
InChIKeyIXRFSBAFDZCVLA-UHFFFAOYSA-N
XLogP11.25
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.74
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The IUPAC name of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione (CID 158836241) is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione.
What is the SMILES notation for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The canonical SMILES for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Cl)ccc1OCc1ccc(F)cc1F.Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCOCC2)c1.
What is the InChIKey of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The InChIKey is IXRFSBAFDZCVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N2O4.C18H15ClF2O3/c1-18-2-6-27(25-14-21(30)4-7-28(25)38-17-19-3-5-22(31)15-26(19)32)34(18)24-13-20(29(35)36)12-23(16-24)33-8-10-37-11-9-33;1-11(22)2-6-17(23)15-8-13(19)4-7-18(15)24-10-12-3-5-14(20)9-16(12)21/h2-7,12-16H,8-11,17H2,1H3,(H,35,36);3-5,7-9H,2,6,10H2,1H3.
What are the key properties of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione has a molecular weight of 891.74 g/mol, XLogP of 11.25, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-morpholin-4-ylbenzoic acid;1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]pentane-1,4-dione is sourced from PubChem (CID 158836241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).