ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate

C23H24O5 — CID 1009323

IUPACethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H24O5/c1-4-20(23(25)26-5-2)27-17-11-12-18-15(3)19(22(24)28-21(18)14-17)13-16-9-7-6-8-10-16/h6-12,14,20H,4-5,13H2,1-3H3/t20-/m0/s1
InChIKeyJTDKNLSZSYBZHG-FQEVSTJZSA-N
MW380.44 g/mol
LogP4.41
Rot. Bonds7

About ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate

ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate (PubChem CID 1009323) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
PubChem CID1009323
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Nameethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H24O5/c1-4-20(23(25)26-5-2)27-17-11-12-18-15(3)19(22(24)28-21(18)14-17)13-16-9-7-6-8-10-16/h6-12,14,20H,4-5,13H2,1-3H3/t20-/m0/s1
InChIKeyJTDKNLSZSYBZHG-FQEVSTJZSA-N
XLogP4.41
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.41
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

benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The IUPAC name of ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate (CID 1009323) is ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate.
What is the SMILES notation for ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The canonical SMILES for ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate is CCOC(=O)[C@H](CC)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The InChIKey is JTDKNLSZSYBZHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24O5/c1-4-20(23(25)26-5-2)27-17-11-12-18-15(3)19(22(24)28-21(18)14-17)13-16-9-7-6-8-10-16/h6-12,14,20H,4-5,13H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate?
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate has a molecular weight of 380.44 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate is sourced from PubChem (CID 1009323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).