3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid

C14H19ClO3 — CID 112509599

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C14H19ClO3/c1-9(2)11(8-14(16)17)6-10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)
InChIKeyDUQGUCOJBCEUPS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.64
Rot. Bonds6

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

3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid (PubChem CID 112509599) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
PubChem CID112509599
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C14H19ClO3/c1-9(2)11(8-14(16)17)6-10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)
InChIKeyDUQGUCOJBCEUPS-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
2-[1-(3-chloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928582
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid (CID 112509599) is 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid is COc1ccc(CC(CC(=O)O)C(C)C)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The InChIKey is DUQGUCOJBCEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9(2)11(8-14(16)17)6-10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 112509599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).