4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

C23H18Cl2N2O5 — CID 142344094

IUPAC4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCc1cccnc1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N2O5/c1-12-3-2-8-26-20(12)14-6-4-13(5-7-14)9-18(23(31)32)27-21(28)19-16(24)10-15(22(29)30)11-17(19)25/h2-8,10-11,18H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyPHWKFKLXDKWQTP-UHFFFAOYSA-N
MW473.31 g/mol
LogP4.49
Rot. Bonds7

About 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid

4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (PubChem CID 142344094) has the molecular formula C23H18Cl2N2O5 and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
PubChem CID142344094
Molecular FormulaC23H18Cl2N2O5
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Name4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
SMILESCc1cccnc1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N2O5/c1-12-3-2-8-26-20(12)14-6-4-13(5-7-14)9-18(23(31)32)27-21(28)19-16(24)10-15(22(29)30)11-17(19)25/h2-8,10-11,18H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyPHWKFKLXDKWQTP-UHFFFAOYSA-N
XLogP4.49
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid (CID 142344094) is 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is Cc1cccnc1-c1ccc(CC(NC(=O)c2c(Cl)cc(C(=O)O)cc2Cl)C(=O)O)cc1.
What is the InChIKey of 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
The InChIKey is PHWKFKLXDKWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5/c1-12-3-2-8-26-20(12)14-6-4-13(5-7-14)9-18(23(31)32)27-21(28)19-16(24)10-15(22(29)30)11-17(19)25/h2-8,10-11,18H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid?
4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid has a molecular weight of 473.31 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 142344094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).