2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid

C12H14ClNO4 — CID 54022537

IUPAC2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
SMILESCC(=NOCC(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-4-10(13)6-11/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyKZXUPCZFFVTPLQ-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid

2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid (PubChem CID 54022537) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
PubChem CID54022537
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
SMILESCC(=NOCC(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-4-10(13)6-11/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyKZXUPCZFFVTPLQ-UHFFFAOYSA-N
XLogP2.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(1-methoxypropan-2-yloxy)benzene
CID 64765471
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine
CID 74089093
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
3-fluoro-2-(2-phenoxypropoxyimino)propanoic acid
CID 54239682
3-(3-chlorophenoxy)butan-1-amine;propanoic acid
CID 142907984
2-(3-chlorophenoxy)propane-1-sulfonyl chloride
CID 112639789
(2R)-2-(3-chlorophenoxy)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 100585169
2-(3-chlorophenoxy)-N-(cyclopropylmethyl)propan-1-amine
CID 62228542
4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
CID 105113093
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
N-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119807128

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid?
The IUPAC name of 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid (CID 54022537) is 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid?
The canonical SMILES for 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid is CC(=NOCC(C)Oc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid?
The InChIKey is KZXUPCZFFVTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-4-10(13)6-11/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid?
2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid is sourced from PubChem (CID 54022537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).