2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid

C21H29F2IO4 — CID 156523008

IUPAC2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid
SMILESCCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)O
InChIInChI=1S/C21H29F2IO4/c1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27/h12-14,18H,3-11H2,1-2H3,(H,26,27)
InChIKeyVZOPFAOIPCXUKA-UHFFFAOYSA-N
MW510.36 g/mol
LogP6.24
Rot. Bonds13

About 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid

2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid (PubChem CID 156523008) has the molecular formula C21H29F2IO4 and a molecular weight of 510.36 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid
PubChem CID156523008
Molecular FormulaC21H29F2IO4
Molecular Weight510.36 g/mol
Exact Mass510.11
IUPAC Name2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid
SMILESCCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)O
InChIInChI=1S/C21H29F2IO4/c1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27/h12-14,18H,3-11H2,1-2H3,(H,26,27)
InChIKeyVZOPFAOIPCXUKA-UHFFFAOYSA-N
XLogP6.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-iodo-2-octylphenyl) hydrogen carbonate
CID 54572223
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
CID 139786521
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1-(4-iodophenyl)nonyl hydrogen carbonate
CID 54410310
2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
CID 69125012
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid?
The IUPAC name of 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid (CID 156523008) is 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid is CCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid?
The InChIKey is VZOPFAOIPCXUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2IO4/c1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27/h12-14,18H,3-11H2,1-2H3,(H,26,27).
What are the key properties of 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid?
2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid has a molecular weight of 510.36 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid is sourced from PubChem (CID 156523008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).