ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate

C22H23NO5 — CID 102381033

IUPACethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
SMILESCCOC(=O)CNc1c(C)c2ccc(OCc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C22H23NO5/c1-4-26-19(24)12-23-20-14(2)17-10-11-18(15(3)21(17)28-22(20)25)27-13-16-8-6-5-7-9-16/h5-11,23H,4,12-13H2,1-3H3
InChIKeyZXUXCZHUYMVILY-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate

ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate (PubChem CID 102381033) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
PubChem CID102381033
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
SMILESCCOC(=O)CNc1c(C)c2ccc(OCc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C22H23NO5/c1-4-26-19(24)12-23-20-14(2)17-10-11-18(15(3)21(17)28-22(20)25)27-13-16-8-6-5-7-9-16/h5-11,23H,4,12-13H2,1-3H3
InChIKeyZXUXCZHUYMVILY-UHFFFAOYSA-N
XLogP3.96
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.96
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-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate (CID 102381033) is ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate is CCOC(=O)CNc1c(C)c2ccc(OCc3ccccc3)c(C)c2oc1=O.
What is the InChIKey of ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate?
The InChIKey is ZXUXCZHUYMVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-26-19(24)12-23-20-14(2)17-10-11-18(15(3)21(17)28-22(20)25)27-13-16-8-6-5-7-9-16/h5-11,23H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate?
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate has a molecular weight of 381.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate is sourced from PubChem (CID 102381033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).