(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate

C32H45ClO4 — CID 14007875

IUPAC(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)C)cc2)cc1
InChIInChI=1S/C32H45ClO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-31(34)37-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(35)36-24-30(33)25(2)3/h16-23,25,30H,4-15,24H2,1-3H3
InChIKeyMPOPVULEJMFOOA-UHFFFAOYSA-N
MW529.16 g/mol
LogP9.38
Rot. Bonds18

About (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate

(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate (PubChem CID 14007875) has the molecular formula C32H45ClO4 and a molecular weight of 529.16 g/mol. Its IUPAC name is (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
PubChem CID14007875
Molecular FormulaC32H45ClO4
Molecular Weight529.16 g/mol
Exact Mass528.30
IUPAC Name(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)C)cc2)cc1
InChIInChI=1S/C32H45ClO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-31(34)37-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(35)36-24-30(33)25(2)3/h16-23,25,30H,4-15,24H2,1-3H3
InChIKeyMPOPVULEJMFOOA-UHFFFAOYSA-N
XLogP9.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.16
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
CID 54196552
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
CID 54318084
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
CID 54314408

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate?
The IUPAC name of (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate (CID 14007875) is (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate.
What is the SMILES notation for (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate?
The canonical SMILES for (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate is CCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)C)cc2)cc1.
What is the InChIKey of (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate?
The InChIKey is MPOPVULEJMFOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-31(34)37-29-22-20-27(21-23-29)26-16-18-28(19-17-26)32(35)36-24-30(33)25(2)3/h16-23,25,30H,4-15,24H2,1-3H3.
What are the key properties of (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate?
(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate has a molecular weight of 529.16 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate is sourced from PubChem (CID 14007875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).