ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate

C25H26O5 — CID 1296102

IUPACethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESC=Cc1ccc(COc2ccc3c(C)c(CCC(=O)OCC)c(=O)oc3c2C)cc1
InChIInChI=1S/C25H26O5/c1-5-18-7-9-19(10-8-18)15-29-22-13-11-20-16(3)21(12-14-23(26)28-6-2)25(27)30-24(20)17(22)4/h5,7-11,13H,1,6,12,14-15H2,2-4H3
InChIKeyWHAKVFNUYGQSHE-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.13
Rot. Bonds8

About ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate

ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate (PubChem CID 1296102) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
PubChem CID1296102
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Nameethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESC=Cc1ccc(COc2ccc3c(C)c(CCC(=O)OCC)c(=O)oc3c2C)cc1
InChIInChI=1S/C25H26O5/c1-5-18-7-9-19(10-8-18)15-29-22-13-11-20-16(3)21(12-14-23(26)28-6-2)25(27)30-24(20)17(22)4/h5,7-11,13H,1,6,12,14-15H2,2-4H3
InChIKeyWHAKVFNUYGQSHE-UHFFFAOYSA-N
XLogP5.13
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
7-[(4-ethenylphenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 883551
ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
CID 71540003
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
CID 2945691
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate (CID 1296102) is ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate is C=Cc1ccc(COc2ccc3c(C)c(CCC(=O)OCC)c(=O)oc3c2C)cc1.
What is the InChIKey of ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The InChIKey is WHAKVFNUYGQSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-5-18-7-9-19(10-8-18)15-29-22-13-11-20-16(3)21(12-14-23(26)28-6-2)25(27)30-24(20)17(22)4/h5,7-11,13H,1,6,12,14-15H2,2-4H3.
What are the key properties of ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate has a molecular weight of 406.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 1296102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).