(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate

C28H29ClO4 — CID 13130753

IUPAC(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2Cl)cc1
InChIInChI=1S/C28H29ClO4/c1-3-5-6-8-21-11-15-23(16-12-21)32-28(31)25-18-17-24(19-26(25)29)33-27(30)22-13-9-20(7-4-2)10-14-22/h9-19H,3-8H2,1-2H3
InChIKeyRRRLEFLVIDPJPT-UHFFFAOYSA-N
MW464.99 g/mol
LogP7.46
Rot. Bonds10

About (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate

(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate (PubChem CID 13130753) has the molecular formula C28H29ClO4 and a molecular weight of 464.99 g/mol. Its IUPAC name is (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
PubChem CID13130753
Molecular FormulaC28H29ClO4
Molecular Weight464.99 g/mol
Exact Mass464.18
IUPAC Name(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2Cl)cc1
InChIInChI=1S/C28H29ClO4/c1-3-5-6-8-21-11-15-23(16-12-21)32-28(31)25-18-17-24(19-26(25)29)33-27(30)22-13-9-20(7-4-2)10-14-22/h9-19H,3-8H2,1-2H3
InChIKeyRRRLEFLVIDPJPT-UHFFFAOYSA-N
XLogP7.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117987

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate?
The IUPAC name of (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate (CID 13130753) is (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate.
What is the SMILES notation for (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate?
The canonical SMILES for (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate is CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2Cl)cc1.
What is the InChIKey of (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate?
The InChIKey is RRRLEFLVIDPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO4/c1-3-5-6-8-21-11-15-23(16-12-21)32-28(31)25-18-17-24(19-26(25)29)33-27(30)22-13-9-20(7-4-2)10-14-22/h9-19H,3-8H2,1-2H3.
What are the key properties of (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate?
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate has a molecular weight of 464.99 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate is sourced from PubChem (CID 13130753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).