ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate

C22H22O4 — CID 167499034

IUPACethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C22H22O4/c1-4-25-22(24)15(3)11-16-9-10-18-19(13-21(23)26-20(18)12-16)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3
InChIKeyPJQAYFOXOULPRD-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.51
Rot. Bonds5

About ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate

ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate (PubChem CID 167499034) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
PubChem CID167499034
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Nameethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C22H22O4/c1-4-25-22(24)15(3)11-16-9-10-18-19(13-21(23)26-20(18)12-16)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3
InChIKeyPJQAYFOXOULPRD-UHFFFAOYSA-N
XLogP4.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
CID 167498394
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile
CID 167498952
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate (CID 167499034) is ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate is CCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate?
The InChIKey is PJQAYFOXOULPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-25-22(24)15(3)11-16-9-10-18-19(13-21(23)26-20(18)12-16)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate?
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate has a molecular weight of 350.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate is sourced from PubChem (CID 167499034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).