(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate

C19H16O4 — CID 22112647

IUPAC(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
SMILESCc1ccc(OC(=O)C(C)c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O4/c1-12-3-8-16(9-4-12)22-19(21)13(2)15-6-5-14-7-10-18(20)23-17(14)11-15/h3-11,13H,1-2H3
InChIKeyDHWDAHSEXSMKTO-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.81
Rot. Bonds3

About (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate

(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate (PubChem CID 22112647) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
PubChem CID22112647
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
SMILESCc1ccc(OC(=O)C(C)c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O4/c1-12-3-8-16(9-4-12)22-19(21)13(2)15-6-5-14-7-10-18(20)23-17(14)11-15/h3-11,13H,1-2H3
InChIKeyDHWDAHSEXSMKTO-UHFFFAOYSA-N
XLogP3.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
7-(1-hydroperoxyethyl)chromen-2-one
CID 177070769
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
N-(2,4-dimethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 42888911
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
7-(4-methylphenyl)chromen-2-one
CID 50994676
phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934
6,7-bis(4-methylphenyl)chromen-2-one
CID 58882740
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate?
The IUPAC name of (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate (CID 22112647) is (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate.
What is the SMILES notation for (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate?
The canonical SMILES for (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate is Cc1ccc(OC(=O)C(C)c2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate?
The InChIKey is DHWDAHSEXSMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12-3-8-16(9-4-12)22-19(21)13(2)15-6-5-14-7-10-18(20)23-17(14)11-15/h3-11,13H,1-2H3.
What are the key properties of (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate?
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate has a molecular weight of 308.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate is sourced from PubChem (CID 22112647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).