1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate

C26H24O9 — CID 158636953

IUPAC1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
SMILESC=CC(=O)OC(C)OC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C26H24O9/c1-5-23(27)33-15(2)34-24(28)11-8-16-6-9-17(10-7-16)25(29)20-14-19-21(32-4)12-18(31-3)13-22(19)35-26(20)30/h5-7,9-10,12-15H,1,8,11H2,2-4H3
InChIKeyOICBRZLWWFVJDA-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.59
Rot. Bonds10

About 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate

1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate (PubChem CID 158636953) has the molecular formula C26H24O9 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Name1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
PubChem CID158636953
Molecular FormulaC26H24O9
Molecular Weight480.47 g/mol
Exact Mass480.14
IUPAC Name1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
SMILESC=CC(=O)OC(C)OC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C26H24O9/c1-5-23(27)33-15(2)34-24(28)11-8-16-6-9-17(10-7-16)25(29)20-14-19-21(32-4)12-18(31-3)13-22(19)35-26(20)30/h5-7,9-10,12-15H,1,8,11H2,2-4H3
InChIKeyOICBRZLWWFVJDA-UHFFFAOYSA-N
XLogP3.59
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
CID 173186263
3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
CID 140842264
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
5,7-dimethoxy-3-phenylchromen-2-one
CID 10493138
4-(2-oxo-5,7-dipropoxychromene-3-carbonyl)benzonitrile
CID 22320868
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
7,8-dimethoxy-3-(4-methoxybenzoyl)chromen-2-one
CID 154947659
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019241

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The IUPAC name of 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate (CID 158636953) is 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate.
What is the SMILES notation for 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The canonical SMILES for 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate is C=CC(=O)OC(C)OC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1.
What is the InChIKey of 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The InChIKey is OICBRZLWWFVJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O9/c1-5-23(27)33-15(2)34-24(28)11-8-16-6-9-17(10-7-16)25(29)20-14-19-21(32-4)12-18(31-3)13-22(19)35-26(20)30/h5-7,9-10,12-15H,1,8,11H2,2-4H3.
What are the key properties of 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate has a molecular weight of 480.47 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate is sourced from PubChem (CID 158636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).