[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate

C38H49ClO5 — CID 100914032

IUPAC[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCC(=O)Cl)cc3)cc2)cc1
InChIInChI=1S/C38H49ClO5/c1-3-4-5-12-15-30(2)43-35-25-27-36(28-26-35)44-38(41)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42-29-14-11-9-7-6-8-10-13-16-37(39)40/h17-28,30H,3-16,29H2,1-2H3/t30-/m1/s1
InChIKeyPUPCTZYSEVDZKG-SSEXGKCCSA-N
MW621.26 g/mol
LogP10.97
Rot. Bonds22

About [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate

[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate (PubChem CID 100914032) has the molecular formula C38H49ClO5 and a molecular weight of 621.26 g/mol. Its IUPAC name is [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
PubChem CID100914032
Molecular FormulaC38H49ClO5
Molecular Weight621.26 g/mol
Exact Mass620.33
IUPAC Name[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCC(=O)Cl)cc3)cc2)cc1
InChIInChI=1S/C38H49ClO5/c1-3-4-5-12-15-30(2)43-35-25-27-36(28-26-35)44-38(41)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42-29-14-11-9-7-6-8-10-13-16-37(39)40/h17-28,30H,3-16,29H2,1-2H3/t30-/m1/s1
InChIKeyPUPCTZYSEVDZKG-SSEXGKCCSA-N
XLogP10.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.26
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate?
The IUPAC name of [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate (CID 100914032) is [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate.
What is the SMILES notation for [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate?
The canonical SMILES for [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate is CCCCCC[C@@H](C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCC(=O)Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate?
The InChIKey is PUPCTZYSEVDZKG-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H49ClO5/c1-3-4-5-12-15-30(2)43-35-25-27-36(28-26-35)44-38(41)33-19-17-31(18-20-33)32-21-23-34(24-22-32)42-29-14-11-9-7-6-8-10-13-16-37(39)40/h17-28,30H,3-16,29H2,1-2H3/t30-/m1/s1.
What are the key properties of [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate?
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate has a molecular weight of 621.26 g/mol, XLogP of 10.97, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate is sourced from PubChem (CID 100914032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).