(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate

C33H39ClO4 — CID 54196552

IUPAC(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H39ClO4/c1-2-3-4-5-6-7-8-12-15-32(35)38-31-22-20-28(21-23-31)27-16-18-29(19-17-27)33(36)37-25-30(34)24-26-13-10-9-11-14-26/h9-11,13-14,16-23,30H,2-8,12,15,24-25H2,1H3
InChIKeyPMFGSZBQCFRUHU-UHFFFAOYSA-N
MW535.12 g/mol
LogP8.80
Rot. Bonds16

About (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate

(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate (PubChem CID 54196552) has the molecular formula C33H39ClO4 and a molecular weight of 535.12 g/mol. Its IUPAC name is (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
PubChem CID54196552
Molecular FormulaC33H39ClO4
Molecular Weight535.12 g/mol
Exact Mass534.25
IUPAC Name(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H39ClO4/c1-2-3-4-5-6-7-8-12-15-32(35)38-31-22-20-28(21-23-31)27-16-18-29(19-17-27)33(36)37-25-30(34)24-26-13-10-9-11-14-26/h9-11,13-14,16-23,30H,2-8,12,15,24-25H2,1H3
InChIKeyPMFGSZBQCFRUHU-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.12
LogP ≤ 58.80
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-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
CID 14007875
(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
benzyl 4-tridecanoyloxybenzoate
CID 22002898
(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
CID 54318084
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate?
The IUPAC name of (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate (CID 54196552) is (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate.
What is the SMILES notation for (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate?
The canonical SMILES for (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate is CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate?
The InChIKey is PMFGSZBQCFRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClO4/c1-2-3-4-5-6-7-8-12-15-32(35)38-31-22-20-28(21-23-31)27-16-18-29(19-17-27)33(36)37-25-30(34)24-26-13-10-9-11-14-26/h9-11,13-14,16-23,30H,2-8,12,15,24-25H2,1H3.
What are the key properties of (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate?
(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate has a molecular weight of 535.12 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate is sourced from PubChem (CID 54196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).