5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one

C21H18O6 — CID 173186263

IUPAC5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
SMILESCO/C(=C/C(=O)c1cc2c(OC)cc(OC)cc2oc1=O)c1ccccc1
InChIInChI=1S/C21H18O6/c1-24-14-9-19(26-3)16-11-15(21(23)27-20(16)10-14)17(22)12-18(25-2)13-7-5-4-6-8-13/h4-12H,1-3H3/b18-12+
InChIKeyDVPUZILDUPFSBJ-LDADJPATSA-N
MW366.37 g/mol
LogP3.68
Rot. Bonds6

About 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one

5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one (PubChem CID 173186263) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
PubChem CID173186263
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
SMILESCO/C(=C/C(=O)c1cc2c(OC)cc(OC)cc2oc1=O)c1ccccc1
InChIInChI=1S/C21H18O6/c1-24-14-9-19(26-3)16-11-15(21(23)27-20(16)10-14)17(22)12-18(25-2)13-7-5-4-6-8-13/h4-12H,1-3H3/b18-12+
InChIKeyDVPUZILDUPFSBJ-LDADJPATSA-N
XLogP3.68
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
5,7-dimethoxy-3-phenylchromen-2-one
CID 10493138
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide
CID 10570787
3-[4-[[4-(5,7-dimethoxy-2-oxochromen-3-yl)phenyl]-dimethylsilyl]phenyl]-5,7-dimethoxychromen-2-one
CID 163504792
1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 158636953
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
CID 54443378
methyl 2,4-dimethoxy-6-[(E)-1-phenylprop-1-enyl]benzoate
CID 141326808

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one (CID 173186263) is 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one is CO/C(=C/C(=O)c1cc2c(OC)cc(OC)cc2oc1=O)c1ccccc1.
What is the InChIKey of 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one?
The InChIKey is DVPUZILDUPFSBJ-LDADJPATSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-14-9-19(26-3)16-11-15(21(23)27-20(16)10-14)17(22)12-18(25-2)13-7-5-4-6-8-13/h4-12H,1-3H3/b18-12+.
What are the key properties of 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one?
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one has a molecular weight of 366.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one is sourced from PubChem (CID 173186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).