heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate

C34H41FO5 — CID 20609536

IUPACheptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate
SMILESCCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(CC(C)(CC)COC)cc3)cc2)c(F)c1
InChIInChI=1S/C34H41FO5/c1-6-9-29(10-7-2)39-33(37)28-19-20-31(30(35)21-28)40-32(36)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-34(4,8-3)23-38-5/h11-21,29H,6-10,22-23H2,1-5H3
InChIKeyOUBCQJTWSDEDEF-UHFFFAOYSA-N
MW548.70 g/mol
LogP8.44
Rot. Bonds14

About heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate

heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate (PubChem CID 20609536) has the molecular formula C34H41FO5 and a molecular weight of 548.70 g/mol. Its IUPAC name is heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate.

Molecular Properties

Compound Nameheptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate
PubChem CID20609536
Molecular FormulaC34H41FO5
Molecular Weight548.70 g/mol
Exact Mass548.29
IUPAC Nameheptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate
SMILESCCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(CC(C)(CC)COC)cc3)cc2)c(F)c1
InChIInChI=1S/C34H41FO5/c1-6-9-29(10-7-2)39-33(37)28-19-20-31(30(35)21-28)40-32(36)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-34(4,8-3)23-38-5/h11-21,29H,6-10,22-23H2,1-5H3
InChIKeyOUBCQJTWSDEDEF-UHFFFAOYSA-N
XLogP8.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate
CID 20609548
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
CID 101412109
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate?
The IUPAC name of heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate (CID 20609536) is heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate.
What is the SMILES notation for heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate?
The canonical SMILES for heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate is CCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(CC(C)(CC)COC)cc3)cc2)c(F)c1.
What is the InChIKey of heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate?
The InChIKey is OUBCQJTWSDEDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO5/c1-6-9-29(10-7-2)39-33(37)28-19-20-31(30(35)21-28)40-32(36)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-34(4,8-3)23-38-5/h11-21,29H,6-10,22-23H2,1-5H3.
What are the key properties of heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate?
heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate has a molecular weight of 548.70 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 3-fluoro-4-[4-[4-[2-(methoxymethyl)-2-methylbutyl]phenyl]benzoyl]oxybenzoate is sourced from PubChem (CID 20609536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).