(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid

C15H9ClF2O3 — CID 81150944

IUPAC(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClF2O3/c16-11-7-9(2-6-15(19)20)1-5-14(11)21-10-3-4-12(17)13(18)8-10/h1-8H,(H,19,20)/b6-2+
InChIKeyYWBIRTFUOUZPBB-QHHAFSJGSA-N
MW310.68 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 81150944) has the molecular formula C15H9ClF2O3 and a molecular weight of 310.68 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID81150944
Molecular FormulaC15H9ClF2O3
Molecular Weight310.68 g/mol
Exact Mass310.02
IUPAC Name(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClF2O3/c16-11-7-9(2-6-15(19)20)1-5-14(11)21-10-3-4-12(17)13(18)8-10/h1-8H,(H,19,20)/b6-2+
InChIKeyYWBIRTFUOUZPBB-QHHAFSJGSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
3-[4-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid (CID 81150944) is (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is YWBIRTFUOUZPBB-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H9ClF2O3/c16-11-7-9(2-6-15(19)20)1-5-14(11)21-10-3-4-12(17)13(18)8-10/h1-8H,(H,19,20)/b6-2+.
What are the key properties of (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 310.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81150944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).