3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid

C17H25ClO5 — CID 139490027

IUPAC3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
SMILESCOCCCOc1cc(OCC(CC(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C17H25ClO5/c1-12(2)13(9-17(19)20)11-23-14-5-6-15(18)16(10-14)22-8-4-7-21-3/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,19,20)
InChIKeyFHAMFTCULAOKLB-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.88
Rot. Bonds11

About 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid

3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid (PubChem CID 139490027) has the molecular formula C17H25ClO5 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
PubChem CID139490027
Molecular FormulaC17H25ClO5
Molecular Weight344.84 g/mol
Exact Mass344.14
IUPAC Name3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
SMILESCOCCCOc1cc(OCC(CC(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C17H25ClO5/c1-12(2)13(9-17(19)20)11-23-14-5-6-15(18)16(10-14)22-8-4-7-21-3/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,19,20)
InChIKeyFHAMFTCULAOKLB-UHFFFAOYSA-N
XLogP3.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
CID 155339816
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
CID 82091057
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid (CID 139490027) is 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid is COCCCOc1cc(OCC(CC(=O)O)C(C)C)ccc1Cl.
What is the InChIKey of 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid?
The InChIKey is FHAMFTCULAOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO5/c1-12(2)13(9-17(19)20)11-23-14-5-6-15(18)16(10-14)22-8-4-7-21-3/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid?
3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid has a molecular weight of 344.84 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 139490027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).