4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate

C23H19FO5 — CID 91728169

IUPAC4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1F)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H19FO5/c24-20-11-4-5-12-21(20)29-23(26)14-13-22(25)27-16-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2
InChIKeyHHJUWODPRZWAEE-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.05
Rot. Bonds8

About 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate

4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate (PubChem CID 91728169) has the molecular formula C23H19FO5 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
PubChem CID91728169
Molecular FormulaC23H19FO5
Molecular Weight394.40 g/mol
Exact Mass394.12
IUPAC Name4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1F)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H19FO5/c24-20-11-4-5-12-21(20)29-23(26)14-13-22(25)27-16-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2
InChIKeyHHJUWODPRZWAEE-UHFFFAOYSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.05
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

1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
bis(2-fluorophenyl) hexanedioate
CID 91704928
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(2-methylphenyl) 2-(3-phenoxyphenyl)acetate
CID 91335727
5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728340
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate?
The IUPAC name of 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate (CID 91728169) is 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate?
The canonical SMILES for 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate is O=C(CCC(=O)Oc1ccccc1F)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate?
The InChIKey is HHJUWODPRZWAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO5/c24-20-11-4-5-12-21(20)29-23(26)14-13-22(25)27-16-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2.
What are the key properties of 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate?
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate has a molecular weight of 394.40 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 91728169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).