2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid

C17H12Cl2O4 — CID 7067864

IUPAC2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2O4/c18-14-7-1-11(9-15(14)19)2-8-16(20)12-3-5-13(6-4-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b8-2+
InChIKeyDCUDBWMZJBOZAB-KRXBUXKQSA-N
MW351.19 g/mol
LogP4.35
Rot. Bonds6

About 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid

2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 7067864) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID7067864
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2O4/c18-14-7-1-11(9-15(14)19)2-8-16(20)12-3-5-13(6-4-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b8-2+
InChIKeyDCUDBWMZJBOZAB-KRXBUXKQSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid (CID 7067864) is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is DCUDBWMZJBOZAB-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c18-14-7-1-11(9-15(14)19)2-8-16(20)12-3-5-13(6-4-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b8-2+.
What are the key properties of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 351.19 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 7067864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).