2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

C45H41Cl2N3O8 — CID 159564769

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H15NO3.C15H15NO3.C14H11Cl2NO2/c1-10-2-4-11(5-3-10)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h2-7,12H,8-9H2,1H3,(H,19,20);3-8H,9H2,1-2H3,(H,17,18);1-7,17H,8H2,(H,18,19)
InChIKeyMHBFSDVVSGFHNY-UHFFFAOYSA-N
MW822.74 g/mol
LogP9.16
Rot. Bonds11

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (PubChem CID 159564769) has the molecular formula C45H41Cl2N3O8 and a molecular weight of 822.74 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
PubChem CID159564769
Molecular FormulaC45H41Cl2N3O8
Molecular Weight822.74 g/mol
Exact Mass821.23
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H15NO3.C15H15NO3.C14H11Cl2NO2/c1-10-2-4-11(5-3-10)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h2-7,12H,8-9H2,1H3,(H,19,20);3-8H,9H2,1-2H3,(H,17,18);1-7,17H,8H2,(H,18,19)
InChIKeyMHBFSDVVSGFHNY-UHFFFAOYSA-N
XLogP9.16
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.74
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (CID 159564769) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The InChIKey is MHBFSDVVSGFHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C15H15NO3.C14H11Cl2NO2/c1-10-2-4-11(5-3-10)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h2-7,12H,8-9H2,1H3,(H,19,20);3-8H,9H2,1-2H3,(H,17,18);1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid has a molecular weight of 822.74 g/mol, XLogP of 9.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;5-(4-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 159564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).