ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate

C24H26O7 — CID 142605306

IUPACethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
SMILESCC.COC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C22H20O7.C2H6/c1-26-15-10-18(27-2)16-12-17(22(25)29-19(16)11-15)21(24)14-7-4-13(5-8-14)6-9-20(23)28-3;1-2/h4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3
InChIKeyVZMHYMXHNPRMFU-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.17
Rot. Bonds7

About ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate

ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate (PubChem CID 142605306) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
PubChem CID142605306
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Nameethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
SMILESCC.COC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C22H20O7.C2H6/c1-26-15-10-18(27-2)16-12-17(22(25)29-19(16)11-15)21(24)14-7-4-13(5-8-14)6-9-20(23)28-3;1-2/h4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3
InChIKeyVZMHYMXHNPRMFU-UHFFFAOYSA-N
XLogP4.17
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 158636953
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-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
CID 173186263
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
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
3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
CID 140842264
7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one
CID 134912074

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The IUPAC name of ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate (CID 142605306) is ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The canonical SMILES for ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate is CC.COC(=O)CCc1ccc(C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1.
What is the InChIKey of ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
The InChIKey is VZMHYMXHNPRMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7.C2H6/c1-26-15-10-18(27-2)16-12-17(22(25)29-19(16)11-15)21(24)14-7-4-13(5-8-14)6-9-20(23)28-3;1-2/h4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate?
ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate has a molecular weight of 426.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate is sourced from PubChem (CID 142605306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).