(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate

C14H14O4 — CID 163852622

IUPAC(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2
InChIInChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3
InChIKeyOVQOYMRUKYVVFB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.38
Rot. Bonds2

About (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate

(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate (PubChem CID 163852622) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
PubChem CID163852622
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2
InChIInChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3
InChIKeyOVQOYMRUKYVVFB-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[16-(2-methylprop-2-enoyloxy)-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] 2-methylprop-2-enoate
CID 58991515
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
CID 69046277
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
(3R)-7-fluoro-3-methyl-2,3-dihydrochromen-4-one
CID 97050179
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
(3-oxo-1-benzofuran-5-yl) N-methylcarbamate
CID 57443592
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
CID 67101667

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate (CID 163852622) is (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2.
What is the InChIKey of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The InChIKey is OVQOYMRUKYVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3.
What are the key properties of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163852622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).