2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one

C23H20F2O4 — CID 143993574

IUPAC2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one
SMILESCOc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2C)c1OCC1CC1
InChIInChI=1S/C23H20F2O4/c1-13-19(29-23-17(21(13)26)10-16(24)11-18(23)25)9-8-15-4-3-5-20(27-2)22(15)28-12-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3/b9-8+
InChIKeySEOIWGBMQJBLOY-CMDGGOBGSA-N
MW398.41 g/mol
LogP5.35
Rot. Bonds6

About 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one

2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one (PubChem CID 143993574) has the molecular formula C23H20F2O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one
PubChem CID143993574
Molecular FormulaC23H20F2O4
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Name2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one
SMILESCOc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2C)c1OCC1CC1
InChIInChI=1S/C23H20F2O4/c1-13-19(29-23-17(21(13)26)10-16(24)11-18(23)25)9-8-15-4-3-5-20(27-2)22(15)28-12-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3/b9-8+
InChIKeySEOIWGBMQJBLOY-CMDGGOBGSA-N
XLogP5.35
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile
CID 46205869
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile
CID 46205547
4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile
CID 67403660
4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 67404674
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one
CID 91534261
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane
CID 143993570
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351
2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
CID 76798464
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753446
2-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-4-fluorobenzonitrile
CID 142789293
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
CID 46701484
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one?
The IUPAC name of 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one (CID 143993574) is 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one.
What is the SMILES notation for 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one?
The canonical SMILES for 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one is COc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2C)c1OCC1CC1.
What is the InChIKey of 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one?
The InChIKey is SEOIWGBMQJBLOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20F2O4/c1-13-19(29-23-17(21(13)26)10-16(24)11-18(23)25)9-8-15-4-3-5-20(27-2)22(15)28-12-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3/b9-8+.
What are the key properties of 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one?
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one has a molecular weight of 398.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one is sourced from PubChem (CID 143993574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).