2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

C21H21NO5 — CID 6051688

IUPAC2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22-23H,2,10,12H2,1H3,(H,25,26)
InChIKeyKFSANEVZNCAVEL-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.85
Rot. Bonds7

About 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 6051688) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
PubChem CID6051688
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22-23H,2,10,12H2,1H3,(H,25,26)
InChIKeyKFSANEVZNCAVEL-UHFFFAOYSA-N
XLogP2.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (CID 6051688) is 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is CCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12.
What is the InChIKey of 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is KFSANEVZNCAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22-23H,2,10,12H2,1H3,(H,25,26).
What are the key properties of 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6051688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).