[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate

C34H43FO4 — CID 20609548

IUPAC[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(CC(C)(CC)COC)cc3)cc2)cc1F
InChIInChI=1S/C34H43FO4/c1-6-8-9-10-11-25(3)38-32-21-18-29(22-31(32)35)27-16-19-30(20-17-27)39-33(36)28-14-12-26(13-15-28)23-34(4,7-2)24-37-5/h12-22,25H,6-11,23-24H2,1-5H3
InChIKeyVQHZGUODCHTECI-UHFFFAOYSA-N
MW534.71 g/mol
LogP9.05
Rot. Bonds15

About [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate

[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate (PubChem CID 20609548) has the molecular formula C34H43FO4 and a molecular weight of 534.71 g/mol. Its IUPAC name is [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate.

Molecular Properties

Compound Name[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate
PubChem CID20609548
Molecular FormulaC34H43FO4
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(CC(C)(CC)COC)cc3)cc2)cc1F
InChIInChI=1S/C34H43FO4/c1-6-8-9-10-11-25(3)38-32-21-18-29(22-31(32)35)27-16-19-30(20-17-27)39-33(36)28-14-12-26(13-15-28)23-34(4,7-2)24-37-5/h12-22,25H,6-11,23-24H2,1-5H3
InChIKeyVQHZGUODCHTECI-UHFFFAOYSA-N
XLogP9.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 59.05
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

heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate
CID 20609536
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 101399526
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate?
The IUPAC name of [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate (CID 20609548) is [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate.
What is the SMILES notation for [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate?
The canonical SMILES for [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate is CCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(CC(C)(CC)COC)cc3)cc2)cc1F.
What is the InChIKey of [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate?
The InChIKey is VQHZGUODCHTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FO4/c1-6-8-9-10-11-25(3)38-32-21-18-29(22-31(32)35)27-16-19-30(20-17-27)39-33(36)28-14-12-26(13-15-28)23-34(4,7-2)24-37-5/h12-22,25H,6-11,23-24H2,1-5H3.
What are the key properties of [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate?
[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate has a molecular weight of 534.71 g/mol, XLogP of 9.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate is sourced from PubChem (CID 20609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).