7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one

C22H20F2O3 — CID 175575581

IUPAC7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc(C=Cc3ccc(OC(F)F)c(OCC4CC4)c3)c21
InChIInChI=1S/C22H20F2O3/c23-22(24)27-19-11-7-14(12-20(19)26-13-15-4-5-15)6-8-16-2-1-3-17-9-10-18(25)21(16)17/h1-3,6-8,11-12,15,22H,4-5,9-10,13H2
InChIKeyKDKZURFJWXXPIZ-UHFFFAOYSA-N
MW370.39 g/mol
LogP5.38
Rot. Bonds7

About 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one

7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one (PubChem CID 175575581) has the molecular formula C22H20F2O3 and a molecular weight of 370.39 g/mol. Its IUPAC name is 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
PubChem CID175575581
Molecular FormulaC22H20F2O3
Molecular Weight370.39 g/mol
Exact Mass370.14
IUPAC Name7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc(C=Cc3ccc(OC(F)F)c(OCC4CC4)c3)c21
InChIInChI=1S/C22H20F2O3/c23-22(24)27-19-11-7-14(12-20(19)26-13-15-4-5-15)6-8-16-2-1-3-17-9-10-18(25)21(16)17/h1-3,6-8,11-12,15,22H,4-5,9-10,13H2
InChIKeyKDKZURFJWXXPIZ-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
ethyl 6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyridine-2-carboxylate
CID 166521132
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one
CID 169091028
1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
CID 169091033
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-one
CID 169091004
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one (CID 175575581) is 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one is O=C1CCc2cccc(C=Cc3ccc(OC(F)F)c(OCC4CC4)c3)c21.
What is the InChIKey of 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one?
The InChIKey is KDKZURFJWXXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3/c23-22(24)27-19-11-7-14(12-20(19)26-13-15-4-5-15)6-8-16-2-1-3-17-9-10-18(25)21(16)17/h1-3,6-8,11-12,15,22H,4-5,9-10,13H2.
What are the key properties of 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one?
7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one has a molecular weight of 370.39 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 175575581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).