4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid

C21H19NO5 — CID 123185013

IUPAC4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid
SMILESCCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)O)cc3)cc2)o1
InChIInChI=1S/C21H19NO5/c1-2-17-11-18(23)20(24)19(27-17)12-22-16-9-7-14(8-10-16)13-3-5-15(6-4-13)21(25)26/h3-11,22,24H,2,12H2,1H3,(H,25,26)
InChIKeyCHOYFKJVRCMVQO-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.89
Rot. Bonds6

About 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid

4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid (PubChem CID 123185013) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid
PubChem CID123185013
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid
SMILESCCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)O)cc3)cc2)o1
InChIInChI=1S/C21H19NO5/c1-2-17-11-18(23)20(24)19(27-17)12-22-16-9-7-14(8-10-16)13-3-5-15(6-4-13)21(25)26/h3-11,22,24H,2,12H2,1H3,(H,25,26)
InChIKeyCHOYFKJVRCMVQO-UHFFFAOYSA-N
XLogP3.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic 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 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid (CID 123185013) is 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid is CCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)O)cc3)cc2)o1.
What is the InChIKey of 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid?
The InChIKey is CHOYFKJVRCMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-17-11-18(23)20(24)19(27-17)12-22-16-9-7-14(8-10-16)13-3-5-15(6-4-13)21(25)26/h3-11,22,24H,2,12H2,1H3,(H,25,26).
What are the key properties of 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid?
4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid is sourced from PubChem (CID 123185013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).