ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate

C18H23NO4 — CID 647115

IUPACethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C18H23NO4/c1-5-19(6-2)13-8-9-14-12(4)15(11-17(20)22-7-3)18(21)23-16(14)10-13/h8-10H,5-7,11H2,1-4H3
InChIKeyZTYPEBFIDVXIEU-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate

ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 647115) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID647115
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C18H23NO4/c1-5-19(6-2)13-8-9-14-12(4)15(11-17(20)22-7-3)18(21)23-16(14)10-13/h8-10H,5-7,11H2,1-4H3
InChIKeyZTYPEBFIDVXIEU-UHFFFAOYSA-N
XLogP3.05
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate (CID 647115) is ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate is CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is ZTYPEBFIDVXIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-19(6-2)13-8-9-14-12(4)15(11-17(20)22-7-3)18(21)23-16(14)10-13/h8-10H,5-7,11H2,1-4H3.
What are the key properties of ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate?
ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 647115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).