(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

C22H27ClO3 — CID 2072435

IUPAC(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)ccc1C(C)C
InChIInChI=1S/C22H27ClO3/c1-14(2)20-9-8-18(11-15(20)3)25-10-6-7-21(24)26-19-12-16(4)22(23)17(5)13-19/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyDYLWSWPWUFPOAO-UHFFFAOYSA-N
MW374.91 g/mol
LogP6.15
Rot. Bonds7

About (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (PubChem CID 2072435) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
PubChem CID2072435
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)ccc1C(C)C
InChIInChI=1S/C22H27ClO3/c1-14(2)20-9-8-18(11-15(20)3)25-10-6-7-21(24)26-19-12-16(4)22(23)17(5)13-19/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyDYLWSWPWUFPOAO-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.15
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'}

Analyze (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate with MolForge

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Related Compounds

(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072421
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (CID 2072435) is (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)ccc1C(C)C.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The InChIKey is DYLWSWPWUFPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-14(2)20-9-8-18(11-15(20)3)25-10-6-7-21(24)26-19-12-16(4)22(23)17(5)13-19/h8-9,11-14H,6-7,10H2,1-5H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate has a molecular weight of 374.91 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 2072435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).