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

C13H13ClF2O3 — CID 118814050

IUPAC(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)F)cc1CCCCl
InChIInChI=1S/C13H13ClF2O3/c14-7-1-2-10-8-11(19-13(15)16)5-3-9(10)4-6-12(17)18/h3-6,8,13H,1-2,7H2,(H,17,18)/b6-4+
InChIKeyRWZDVSHBOGELOO-GQCTYLIASA-N
MW290.69 g/mol
LogP3.56
Rot. Bonds7

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

(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 118814050) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID118814050
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Name(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)F)cc1CCCCl
InChIInChI=1S/C13H13ClF2O3/c14-7-1-2-10-8-11(19-13(15)16)5-3-9(10)4-6-12(17)18/h3-6,8,13H,1-2,7H2,(H,17,18)/b6-4+
InChIKeyRWZDVSHBOGELOO-GQCTYLIASA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447
(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
CID 174560744
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 118848020
4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
CID 118817498
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134627570
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119002235

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid (CID 118814050) is (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(F)F)cc1CCCCl.
What is the InChIKey of (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is RWZDVSHBOGELOO-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13ClF2O3/c14-7-1-2-10-8-11(19-13(15)16)5-3-9(10)4-6-12(17)18/h3-6,8,13H,1-2,7H2,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 290.69 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).