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

C45H36Cl2F4N2O7 — CID 157055627

IUPAC3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Cl)ccc1OCc1cccc(F)c1F.CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)c1
InChIInChI=1S/C27H21ClF2N2O4.C18H15ClF2O3/c1-15-6-8-24(32(15)21-11-18(27(34)35)10-20(13-21)31-16(2)33)22-12-19(28)7-9-25(22)36-14-17-4-3-5-23(29)26(17)30;1-11(22)5-7-16(23)14-9-13(19)6-8-17(14)24-10-12-3-2-4-15(20)18(12)21/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35);2-4,6,8-9H,5,7,10H2,1H3
InChIKeyAASLCZDVRBMEJW-UHFFFAOYSA-N
MW863.69 g/mol
LogP11.37
Rot. Bonds14

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

3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione (PubChem CID 157055627) has the molecular formula C45H36Cl2F4N2O7 and a molecular weight of 863.69 g/mol. Its IUPAC name is 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione.

Molecular Properties

Compound Name3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
PubChem CID157055627
Molecular FormulaC45H36Cl2F4N2O7
Molecular Weight863.69 g/mol
Exact Mass862.18
IUPAC Name3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Cl)ccc1OCc1cccc(F)c1F.CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)c1
InChIInChI=1S/C27H21ClF2N2O4.C18H15ClF2O3/c1-15-6-8-24(32(15)21-11-18(27(34)35)10-20(13-21)31-16(2)33)22-12-19(28)7-9-25(22)36-14-17-4-3-5-23(29)26(17)30;1-11(22)5-7-16(23)14-9-13(19)6-8-17(14)24-10-12-3-2-4-15(20)18(12)21/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35);2-4,6,8-9H,5,7,10H2,1H3
InChIKeyAASLCZDVRBMEJW-UHFFFAOYSA-N
XLogP11.37
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.69
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 58854417
methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854321
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
3-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 58854492
3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10322418
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
3-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-4-fluorobenzoic acid;1-(5-bromo-2-phenylmethoxyphenyl)pentane-1,4-dione
CID 159829470
N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
CID 58854355
3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzenesulfonamide;N-[3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
CID 160871309
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
CID 58854194
3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10255541
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The IUPAC name of 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione (CID 157055627) is 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione.
What is the SMILES notation for 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The canonical SMILES for 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Cl)ccc1OCc1cccc(F)c1F.CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)c1.
What is the InChIKey of 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
The InChIKey is AASLCZDVRBMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O4.C18H15ClF2O3/c1-15-6-8-24(32(15)21-11-18(27(34)35)10-20(13-21)31-16(2)33)22-12-19(28)7-9-25(22)36-14-17-4-3-5-23(29)26(17)30;1-11(22)5-7-16(23)14-9-13(19)6-8-17(14)24-10-12-3-2-4-15(20)18(12)21/h3-13H,14H2,1-2H3,(H,31,33)(H,34,35);2-4,6,8-9H,5,7,10H2,1H3.
What are the key properties of 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione?
3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione has a molecular weight of 863.69 g/mol, XLogP of 11.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione is sourced from PubChem (CID 157055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).