7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one

C28H26O6 — CID 171118238

IUPAC7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
SMILESCOc1cc(/C=C/c2ccc(OCCOc3ccc4c(C)cc(=O)oc4c3)cc2)cc(OC)c1
InChIInChI=1S/C28H26O6/c1-19-14-28(29)34-27-18-23(10-11-26(19)27)33-13-12-32-22-8-6-20(7-9-22)4-5-21-15-24(30-2)17-25(16-21)31-3/h4-11,14-18H,12-13H2,1-3H3/b5-4+
InChIKeyUEZUDUZHHMJDGM-SNAWJCMRSA-N
MW458.51 g/mol
LogP5.75
Rot. Bonds9

About 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one

7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one (PubChem CID 171118238) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
PubChem CID171118238
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
SMILESCOc1cc(/C=C/c2ccc(OCCOc3ccc4c(C)cc(=O)oc4c3)cc2)cc(OC)c1
InChIInChI=1S/C28H26O6/c1-19-14-28(29)34-27-18-23(10-11-26(19)27)33-13-12-32-22-8-6-20(7-9-22)4-5-21-15-24(30-2)17-25(16-21)31-3/h4-11,14-18H,12-13H2,1-3H3/b5-4+
InChIKeyUEZUDUZHHMJDGM-SNAWJCMRSA-N
XLogP5.75
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
CID 171118279
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(4-methylphenyl)methylideneamino]butanamide
CID 134812991
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one (CID 171118238) is 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one is COc1cc(/C=C/c2ccc(OCCOc3ccc4c(C)cc(=O)oc4c3)cc2)cc(OC)c1.
What is the InChIKey of 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?
The InChIKey is UEZUDUZHHMJDGM-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H26O6/c1-19-14-28(29)34-27-18-23(10-11-26(19)27)33-13-12-32-22-8-6-20(7-9-22)4-5-21-15-24(30-2)17-25(16-21)31-3/h4-11,14-18H,12-13H2,1-3H3/b5-4+.
What are the key properties of 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?
7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one has a molecular weight of 458.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 171118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).