2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid

C21H20F2O6 — CID 9448746

IUPAC2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2cc(C)c(OC(F)F)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H20F2O6/c1-12-8-14(9-13(2)20(12)29-21(22)23)4-6-16(24)15-5-7-17(18(10-15)27-3)28-11-19(25)26/h4-10,21H,11H2,1-3H3,(H,25,26)/b6-4+
InChIKeyKQAYCWCCWAVCOO-GQCTYLIASA-N
MW406.38 g/mol
LogP4.27
Rot. Bonds9

About 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 9448746) has the molecular formula C21H20F2O6 and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
PubChem CID9448746
Molecular FormulaC21H20F2O6
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2cc(C)c(OC(F)F)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H20F2O6/c1-12-8-14(9-13(2)20(12)29-21(22)23)4-6-16(24)15-5-7-17(18(10-15)27-3)28-11-19(25)26/h4-10,21H,11H2,1-3H3,(H,25,26)/b6-4+
InChIKeyKQAYCWCCWAVCOO-GQCTYLIASA-N
XLogP4.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid (CID 9448746) is 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)/C=C/c2cc(C)c(OC(F)F)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is KQAYCWCCWAVCOO-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20F2O6/c1-12-8-14(9-13(2)20(12)29-21(22)23)4-6-16(24)15-5-7-17(18(10-15)27-3)28-11-19(25)26/h4-10,21H,11H2,1-3H3,(H,25,26)/b6-4+.
What are the key properties of 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 406.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 9448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).