1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol

C13H16F2O3 — CID 79190781

IUPAC1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C13H16F2O3/c1-4-17-11-7-9(12(16)8(2)3)5-6-10(11)18-13(14)15/h5-7,12-13,16H,2,4H2,1,3H3
InChIKeyOPJVFKCBPCKPIW-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol (PubChem CID 79190781) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
PubChem CID79190781
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C13H16F2O3/c1-4-17-11-7-9(12(16)8(2)3)5-6-10(11)18-13(14)15/h5-7,12-13,16H,2,4H2,1,3H3
InChIKeyOPJVFKCBPCKPIW-UHFFFAOYSA-N
XLogP3.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
(1S,3E)-3-[(Z)-but-2-en-2-yl]-4-chloro-1-[4-(difluoromethoxy)-3-ethoxyphenyl]hexa-3,5-dien-1-ol
CID 90215342
[1-(aminomethyl)cyclobutyl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanol
CID 79126174
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol?
The IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol (CID 79190781) is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol is C=C(C)C(O)c1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol?
The InChIKey is OPJVFKCBPCKPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-17-11-7-9(12(16)8(2)3)5-6-10(11)18-13(14)15/h5-7,12-13,16H,2,4H2,1,3H3.
What are the key properties of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol?
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol has a molecular weight of 258.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 79190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).