3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid

C20H18F2O4 — CID 175575580

IUPAC3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C20H18F2O4/c21-20(22)26-17-9-8-14(11-18(17)25-12-15-6-7-15)5-4-13-2-1-3-16(10-13)19(23)24/h1-5,8-11,15,20H,6-7,12H2,(H,23,24)
InChIKeyZMQIZFIVJYVPTC-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.95
Rot. Bonds8

About 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid

3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid (PubChem CID 175575580) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
PubChem CID175575580
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C20H18F2O4/c21-20(22)26-17-9-8-14(11-18(17)25-12-15-6-7-15)5-4-13-2-1-3-16(10-13)19(23)24/h1-5,8-11,15,20H,6-7,12H2,(H,23,24)
InChIKeyZMQIZFIVJYVPTC-UHFFFAOYSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
CID 175575581
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
ethyl 6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyridine-2-carboxylate
CID 166521132
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
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
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid (CID 175575580) is 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid is O=C(O)c1cccc(C=Cc2ccc(OC(F)F)c(OCC3CC3)c2)c1.
What is the InChIKey of 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid?
The InChIKey is ZMQIZFIVJYVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O4/c21-20(22)26-17-9-8-14(11-18(17)25-12-15-6-7-15)5-4-13-2-1-3-16(10-13)19(23)24/h1-5,8-11,15,20H,6-7,12H2,(H,23,24).
What are the key properties of 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid?
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid has a molecular weight of 360.36 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 175575580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).