ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate

C23H21NO5 — CID 91050170

IUPACethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
SMILESCCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccc(C#N)cc3)c(C)c12
InChIInChI=1S/C23H21NO5/c1-4-27-21(25)13-28-19-9-14(2)10-20-22(19)15(3)18(23(26)29-20)11-16-5-7-17(12-24)8-6-16/h5-10H,4,11,13H2,1-3H3
InChIKeySJFRGUXBZFWZGH-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate

ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate (PubChem CID 91050170) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
PubChem CID91050170
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
SMILESCCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccc(C#N)cc3)c(C)c12
InChIInChI=1S/C23H21NO5/c1-4-27-21(25)13-28-19-9-14(2)10-20-22(19)15(3)18(23(26)29-20)11-16-5-7-17(12-24)8-6-16/h5-10H,4,11,13H2,1-3H3
InChIKeySJFRGUXBZFWZGH-UHFFFAOYSA-N
XLogP3.81
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
CID 87816608
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
CID 24797726
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 974162
methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
CID 2351725
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
CID 18728981
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
CID 23596859
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate (CID 91050170) is ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate is CCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccc(C#N)cc3)c(C)c12.
What is the InChIKey of ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate?
The InChIKey is SJFRGUXBZFWZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-4-27-21(25)13-28-19-9-14(2)10-20-22(19)15(3)18(23(26)29-20)11-16-5-7-17(12-24)8-6-16/h5-10H,4,11,13H2,1-3H3.
What are the key properties of ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate?
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate has a molecular weight of 391.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate is sourced from PubChem (CID 91050170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).