ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate

C18H22O5 — CID 2915646

IUPACethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C18H22O5/c1-6-14(18(20)21-7-2)22-15-9-8-13-10(3)11(4)17(19)23-16(13)12(15)5/h8-9,14H,6-7H2,1-5H3
InChIKeyQXBOUFFOTNQQKF-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate

ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate (PubChem CID 2915646) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
PubChem CID2915646
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C18H22O5/c1-6-14(18(20)21-7-2)22-15-9-8-13-10(3)11(4)17(19)23-16(13)12(15)5/h8-9,14H,6-7H2,1-5H3
InChIKeyQXBOUFFOTNQQKF-UHFFFAOYSA-N
XLogP3.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 7085290
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1369278
ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
CID 882078
2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl 2-methylprop-2-enoate
CID 21251863
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
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
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-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate?
The IUPAC name of ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate (CID 2915646) is ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate.
What is the SMILES notation for ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate?
The canonical SMILES for ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate is CCOC(=O)C(CC)Oc1ccc2c(C)c(C)c(=O)oc2c1C.
What is the InChIKey of ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate?
The InChIKey is QXBOUFFOTNQQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-6-14(18(20)21-7-2)22-15-9-8-13-10(3)11(4)17(19)23-16(13)12(15)5/h8-9,14H,6-7H2,1-5H3.
What are the key properties of ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate?
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate has a molecular weight of 318.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate is sourced from PubChem (CID 2915646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).