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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Related Compounds

ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
CID 71540003
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
N-fluoro-4-hydroxy-8-methyl-2-oxo-N-phenyl-7-phenylmethoxychromene-3-carboxamide
CID 57126626
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
3-O-ethyl 5-O-[1-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl] 2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23438938
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650

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).