(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

C21H25ClO3 — CID 2072433

IUPAC(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)ccc1Cl
InChIInChI=1S/C21H25ClO3/c1-14(2)19-9-7-17(12-15(19)3)24-11-5-6-21(23)25-18-8-10-20(22)16(4)13-18/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeySNCGDQSODGKYOQ-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.84
Rot. Bonds7

About (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (PubChem CID 2072433) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
PubChem CID2072433
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Name(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)ccc1Cl
InChIInChI=1S/C21H25ClO3/c1-14(2)19-9-7-17(12-15(19)3)24-11-5-6-21(23)25-18-8-10-20(22)16(4)13-18/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeySNCGDQSODGKYOQ-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072421
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
CID 18285384
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 55419524
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (CID 2072433) is (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is Cc1cc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The InChIKey is SNCGDQSODGKYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-14(2)19-9-7-17(12-15(19)3)24-11-5-6-21(23)25-18-8-10-20(22)16(4)13-18/h7-10,12-14H,5-6,11H2,1-4H3.
What are the key properties of (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate has a molecular weight of 360.88 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 2072433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).