(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

C23H29ClO3 — CID 2072172

IUPAC(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C23H29ClO3/c1-6-23(4,5)18-9-11-19(12-10-18)26-13-7-8-21(25)27-20-14-16(2)22(24)17(3)15-20/h9-12,14-15H,6-8,13H2,1-5H3
InChIKeyOLFDCIBSCNSGPN-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.41
Rot. Bonds8

About (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (PubChem CID 2072172) has the molecular formula C23H29ClO3 and a molecular weight of 388.94 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
PubChem CID2072172
Molecular FormulaC23H29ClO3
Molecular Weight388.94 g/mol
Exact Mass388.18
IUPAC Name(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C23H29ClO3/c1-6-23(4,5)18-9-11-19(12-10-18)26-13-7-8-21(25)27-20-14-16(2)22(24)17(3)15-20/h9-12,14-15H,6-8,13H2,1-5H3
InChIKeyOLFDCIBSCNSGPN-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.41
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-[4-(2-methylbutan-2-yl)phenoxy]butanoate with MolForge

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Related Compounds

(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072155
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072193
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
hydrazinyl 3-[4-(2-methylbutan-2-yl)phenoxy]propanoate
CID 66336904
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (CID 2072172) is (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate is CCC(C)(C)c1ccc(OCCCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The InChIKey is OLFDCIBSCNSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO3/c1-6-23(4,5)18-9-11-19(12-10-18)26-13-7-8-21(25)27-20-14-16(2)22(24)17(3)15-20/h9-12,14-15H,6-8,13H2,1-5H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate has a molecular weight of 388.94 g/mol, XLogP of 6.41, 8 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-[4-(2-methylbutan-2-yl)phenoxy]butanoate is sourced from PubChem (CID 2072172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).