[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

C23H20ClN3O4 — CID 22317607

IUPAC[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C)c(Cl)cc3NC(=O)O)c2)ccn1
InChIInChI=1S/C23H20ClN3O4/c1-13-8-19(20(11-18(13)24)27-23(30)31)26-22(29)12-21(28)17-5-3-4-15(10-17)16-6-7-25-14(2)9-16/h3-11,27H,12H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyVKSISOKLYKKASL-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.32
Rot. Bonds6

About [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 22317607) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
PubChem CID22317607
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C)c(Cl)cc3NC(=O)O)c2)ccn1
InChIInChI=1S/C23H20ClN3O4/c1-13-8-19(20(11-18(13)24)27-23(30)31)26-22(29)12-21(28)17-5-3-4-15(10-17)16-6-7-25-14(2)9-16/h3-11,27H,12H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyVKSISOKLYKKASL-UHFFFAOYSA-N
XLogP5.32
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 22317607) is [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C)c(Cl)cc3NC(=O)O)c2)ccn1.
What is the InChIKey of [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The InChIKey is VKSISOKLYKKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-13-8-19(20(11-18(13)24)27-23(30)31)26-22(29)12-21(28)17-5-3-4-15(10-17)16-6-7-25-14(2)9-16/h3-11,27H,12H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 437.88 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22317607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).