[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate

C22H18O6 — CID 134268464

IUPAC[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(=O)c3cc(OC(=O)CC)ccc3o2)cc1
InChIInChI=1S/C22H18O6/c1-4-21(24)26-16-9-10-19-17(11-16)18(23)12-20(28-19)14-5-7-15(8-6-14)27-22(25)13(2)3/h5-12H,2,4H2,1,3H3
InChIKeyYAIDXEGDYZJXOD-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.26
Rot. Bonds5

About [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate

[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 134268464) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID134268464
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(=O)c3cc(OC(=O)CC)ccc3o2)cc1
InChIInChI=1S/C22H18O6/c1-4-21(24)26-16-9-10-19-17(11-16)18(23)12-20(28-19)14-5-7-15(8-6-14)27-22(25)13(2)3/h5-12H,2,4H2,1,3H3
InChIKeyYAIDXEGDYZJXOD-UHFFFAOYSA-N
XLogP4.26
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512
[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate
CID 155420721
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
2-(4-butoxyphenyl)-6-methoxychromen-4-one
CID 132609984
2-(4-aminophenyl)-6-propoxychromen-4-one
CID 82046490
(2R)-2-[2-(4-methylphenyl)-4-oxochromen-6-yl]oxypropanoate
CID 7575311
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
5-hydroxy-1-methyl-2-[(4-oxo-2-phenylchromen-6-yl)oxymethyl]pyridin-4-one
CID 11014249

Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate (CID 134268464) is [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(=O)c3cc(OC(=O)CC)ccc3o2)cc1.
What is the InChIKey of [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is YAIDXEGDYZJXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-4-21(24)26-16-9-10-19-17(11-16)18(23)12-20(28-19)14-5-7-15(8-6-14)27-22(25)13(2)3/h5-12H,2,4H2,1,3H3.
What are the key properties of [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate?
[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).