(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate

C24H18O5 — CID 8913102

IUPAC(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1
InChIInChI=1S/C24H18O5/c1-16-6-5-9-18(12-16)27-15-23(25)29-19-10-11-20-22(13-19)28-14-21(24(20)26)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyJRTDOVBGBYHQMD-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.75
Rot. Bonds5

About (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate

(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate (PubChem CID 8913102) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
PubChem CID8913102
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1
InChIInChI=1S/C24H18O5/c1-16-6-5-9-18(12-16)27-15-23(25)29-19-10-11-20-22(13-19)28-14-21(24(20)26)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyJRTDOVBGBYHQMD-UHFFFAOYSA-N
XLogP4.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
2-(4-oxo-3-phenylchromen-7-yl)oxy-N-(2,4,6-trimethylphenyl)acetamide
CID 7641806
N-cyclopropyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641759
N-benzyl-N-methyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 2421773
N-cyclopentyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641790
7-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641848
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 45371498
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 41091483
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate (CID 8913102) is (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate?
The InChIKey is JRTDOVBGBYHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-16-6-5-9-18(12-16)27-15-23(25)29-19-10-11-20-22(13-19)28-14-21(24(20)26)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate?
(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 8913102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).