2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid

C19H16Cl2N2O4 — CID 166031139

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H16Cl2N2O4/c20-15-6-5-11(7-16(15)21)9-23-10-12(8-17(23)24)22-18(25)13-3-1-2-4-14(13)19(26)27/h1-7,12H,8-10H2,(H,22,25)(H,26,27)
InChIKeyHRMGJPGTYBMHPS-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.22
Rot. Bonds5

About 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid

2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 166031139) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid
PubChem CID166031139
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H16Cl2N2O4/c20-15-6-5-11(7-16(15)21)9-23-10-12(8-17(23)24)22-18(25)13-3-1-2-4-14(13)19(26)27/h1-7,12H,8-10H2,(H,22,25)(H,26,27)
InChIKeyHRMGJPGTYBMHPS-UHFFFAOYSA-N
XLogP3.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid (CID 166031139) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is HRMGJPGTYBMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c20-15-6-5-11(7-16(15)21)9-23-10-12(8-17(23)24)22-18(25)13-3-1-2-4-14(13)19(26)27/h1-7,12H,8-10H2,(H,22,25)(H,26,27).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid?
2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 407.25 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 166031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).