5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid

C16H23ClO3 — CID 66618720

IUPAC5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid
SMILESCOc1cc(C)c(C(CCCCl)C(=O)O)cc1C(C)C
InChIInChI=1S/C16H23ClO3/c1-10(2)13-9-14(11(3)8-15(13)20-4)12(16(18)19)6-5-7-17/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyQOGGFSKRDWDWDR-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.31
Rot. Bonds7

About 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid

5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid (PubChem CID 66618720) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid
PubChem CID66618720
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid
SMILESCOc1cc(C)c(C(CCCCl)C(=O)O)cc1C(C)C
InChIInChI=1S/C16H23ClO3/c1-10(2)13-9-14(11(3)8-15(13)20-4)12(16(18)19)6-5-7-17/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyQOGGFSKRDWDWDR-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.31
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-(4-methoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 82087442
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 94978468
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-sulfanylethanol
CID 116829986
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822637
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
3-amino-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanehydrazide
CID 116848764
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 116934324
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 82232441
4-methoxy-2-methyl-N-[(2R)-3-methylbutan-2-yl]-5-propan-2-ylbenzamide
CID 100573271
[4-chloro-1-(4-methoxy-2,5-dimethylphenyl)butyl]hydrazine
CID 105235798
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(methylamino)methanol
CID 116954652

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid?
The IUPAC name of 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid (CID 66618720) is 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid.
What is the SMILES notation for 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid?
The canonical SMILES for 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid is COc1cc(C)c(C(CCCCl)C(=O)O)cc1C(C)C.
What is the InChIKey of 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid?
The InChIKey is QOGGFSKRDWDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-10(2)13-9-14(11(3)8-15(13)20-4)12(16(18)19)6-5-7-17/h8-10,12H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid?
5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid has a molecular weight of 298.81 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentanoic acid is sourced from PubChem (CID 66618720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).