carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)

C17H25FO3U — CID 163711156

IUPACcarbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)
SMILES[CH2-]COC(=O)c1ccc(OCCCCCCC)c(F)c1.[CH3-].[U+2]
InChIInChI=1S/C16H22FO3.CH3.U/c1-3-5-6-7-8-11-20-15-10-9-13(12-14(15)17)16(18)19-4-2;;/h9-10,12H,2-8,11H2,1H3;1H3;/q2*-1;+2
InChIKeyBNCLUYJKUMQYQG-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.62
Rot. Bonds9

About carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)

carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+) (PubChem CID 163711156) has the molecular formula C17H25FO3U and a molecular weight of 534.41 g/mol. Its IUPAC name is carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+).

Molecular Properties

Compound Namecarbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)
PubChem CID163711156
Molecular FormulaC17H25FO3U
Molecular Weight534.41 g/mol
Exact Mass534.23
IUPAC Namecarbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)
SMILES[CH2-]COC(=O)c1ccc(OCCCCCCC)c(F)c1.[CH3-].[U+2]
InChIInChI=1S/C16H22FO3.CH3.U/c1-3-5-6-7-8-11-20-15-10-9-13(12-14(15)17)16(18)19-4-2;;/h9-10,12H,2-8,11H2,1H3;1H3;/q2*-1;+2
InChIKeyBNCLUYJKUMQYQG-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
tetradecyl 3,4-difluorobenzoate
CID 91717371
4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate
CID 158876862
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337

Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)?
The IUPAC name of carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+) (CID 163711156) is carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+).
What is the SMILES notation for carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)?
The canonical SMILES for carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+) is [CH2-]COC(=O)c1ccc(OCCCCCCC)c(F)c1.[CH3-].[U+2].
What is the InChIKey of carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)?
The InChIKey is BNCLUYJKUMQYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FO3.CH3.U/c1-3-5-6-7-8-11-20-15-10-9-13(12-14(15)17)16(18)19-4-2;;/h9-10,12H,2-8,11H2,1H3;1H3;/q2*-1;+2.
What are the key properties of carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)?
carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+) has a molecular weight of 534.41 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+) is sourced from PubChem (CID 163711156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).