[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate

C36H45FO5 — CID 14533601

IUPAC[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)CC)cc3)cc2)cc1F
InChIInChI=1S/C36H45FO5/c1-4-6-7-8-9-10-11-12-24-40-34-22-19-31(26-33(34)37)36(39)42-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(38)41-25-23-27(3)5-2/h13-22,26-27H,4-12,23-25H2,1-3H3
InChIKeyZNDFPURVPBQNQI-UHFFFAOYSA-N
MW576.75 g/mol
LogP9.82
Rot. Bonds18

About [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate

[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate (PubChem CID 14533601) has the molecular formula C36H45FO5 and a molecular weight of 576.75 g/mol. Its IUPAC name is [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
PubChem CID14533601
Molecular FormulaC36H45FO5
Molecular Weight576.75 g/mol
Exact Mass576.33
IUPAC Name[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)CC)cc3)cc2)cc1F
InChIInChI=1S/C36H45FO5/c1-4-6-7-8-9-10-11-12-24-40-34-22-19-31(26-33(34)37)36(39)42-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(38)41-25-23-27(3)5-2/h13-22,26-27H,4-12,23-25H2,1-3H3
InChIKeyZNDFPURVPBQNQI-UHFFFAOYSA-N
XLogP9.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The IUPAC name of [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate (CID 14533601) is [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The canonical SMILES for [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)CC)cc3)cc2)cc1F.
What is the InChIKey of [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
The InChIKey is ZNDFPURVPBQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO5/c1-4-6-7-8-9-10-11-12-24-40-34-22-19-31(26-33(34)37)36(39)42-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(38)41-25-23-27(3)5-2/h13-22,26-27H,4-12,23-25H2,1-3H3.
What are the key properties of [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate?
[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate has a molecular weight of 576.75 g/mol, XLogP of 9.82, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate is sourced from PubChem (CID 14533601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).