2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid

C12H13ClO3 — CID 170499701

IUPAC2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=CCCCl
InChIInChI=1S/C12H13ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-3,5-7H,4,8-9H2,(H,14,15)
InChIKeyCNIATMMOPCRURG-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid

2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid (PubChem CID 170499701) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
PubChem CID170499701
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=CCCCl
InChIInChI=1S/C12H13ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-3,5-7H,4,8-9H2,(H,14,15)
InChIKeyCNIATMMOPCRURG-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871
1-(4-chlorobut-1-enyl)-2-ethoxybenzene
CID 79602930
2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 169482271
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
CID 170500261
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-(4-hydroxybut-1-enyl)phenoxy]acetohydrazide
CID 170477419
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
CID 706218
2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid
CID 170496591
2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500
4-(2-phenylmethoxyphenyl)but-3-en-1-ol
CID 54307612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid (CID 170499701) is 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid is O=C(O)COc1ccccc1C=CCCCl.
What is the InChIKey of 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid?
The InChIKey is CNIATMMOPCRURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-3,5-7H,4,8-9H2,(H,14,15).
What are the key properties of 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid?
2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid has a molecular weight of 240.69 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 170499701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).