pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate

C21H24ClFNO5+ — CID 88741317

IUPACpentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Cl
InChIInChI=1S/C21H24ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-10-14(16(23)11-15(18)22)20-21(26)13-7-4-5-8-17(13)24(20)27/h10-11,20H,2-9,12H2,1H3/q+1
InChIKeyARGVRBKJAOXPAI-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.82
Rot. Bonds8

About pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate

pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate (PubChem CID 88741317) has the molecular formula C21H24ClFNO5+ and a molecular weight of 424.88 g/mol. Its IUPAC name is pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Namepentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate
PubChem CID88741317
Molecular FormulaC21H24ClFNO5+
Molecular Weight424.88 g/mol
Exact Mass424.13
IUPAC Namepentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Cl
InChIInChI=1S/C21H24ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-10-14(16(23)11-15(18)22)20-21(26)13-7-4-5-8-17(13)24(20)27/h10-11,20H,2-9,12H2,1H3/q+1
InChIKeyARGVRBKJAOXPAI-UHFFFAOYSA-N
XLogP4.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate with MolForge

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Related Compounds

heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70138251
2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one
CID 88744014
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70136438
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135414
(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70134267
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70137307
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
N-(4-chloro-2-fluoro-5-pentoxyphenyl)piperidine-1-carboxamide
CID 13272911

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate (CID 88741317) is pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate is CCCCCOC(=O)COc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Cl.
What is the InChIKey of pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is ARGVRBKJAOXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-10-14(16(23)11-15(18)22)20-21(26)13-7-4-5-8-17(13)24(20)27/h10-11,20H,2-9,12H2,1H3/q+1.
What are the key properties of pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate?
pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 424.88 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 88741317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).