(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid

C20H20F2O4 — CID 89401045

IUPAC(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
SMILESCCCCOc1ccc(C(F)(F)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C20H20F2O4/c1-2-3-14-25-17-11-7-16(8-12-17)20(21,22)26-18-9-4-15(5-10-18)6-13-19(23)24/h4-13H,2-3,14H2,1H3,(H,23,24)/b13-6+
InChIKeyQTXKOWMJOKBGEJ-AWNIVKPZSA-N
MW362.37 g/mol
LogP5.09
Rot. Bonds9

About (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid (PubChem CID 89401045) has the molecular formula C20H20F2O4 and a molecular weight of 362.37 g/mol. Its IUPAC name is (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
PubChem CID89401045
Molecular FormulaC20H20F2O4
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
SMILESCCCCOc1ccc(C(F)(F)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C20H20F2O4/c1-2-3-14-25-17-11-7-16(8-12-17)20(21,22)26-18-9-4-15(5-10-18)6-13-19(23)24/h4-13H,2-3,14H2,1H3,(H,23,24)/b13-6+
InChIKeyQTXKOWMJOKBGEJ-AWNIVKPZSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400906
(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89401279
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid (CID 89401045) is (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid is CCCCOc1ccc(C(F)(F)Oc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid?
The InChIKey is QTXKOWMJOKBGEJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H20F2O4/c1-2-3-14-25-17-11-7-16(8-12-17)20(21,22)26-18-9-4-15(5-10-18)6-13-19(23)24/h4-13H,2-3,14H2,1H3,(H,23,24)/b13-6+.
What are the key properties of (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid has a molecular weight of 362.37 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89401045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).