ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate

C22H21NO5 — CID 51063480

IUPACethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3
InChIKeyNQRKVPYHMDZOEN-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.58
Rot. Bonds8

About ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate

ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate (PubChem CID 51063480) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate
PubChem CID51063480
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3
InChIKeyNQRKVPYHMDZOEN-UHFFFAOYSA-N
XLogP3.58
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate (CID 51063480) is ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate?
The InChIKey is NQRKVPYHMDZOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate?
ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate has a molecular weight of 379.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate is sourced from PubChem (CID 51063480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).