benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate

C28H21F3O4 — CID 10696002

IUPACbenzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1
InChIInChI=1S/C28H21F3O4/c29-23-22(28(32)35-18-21-14-8-3-9-15-21)26(33-16-19-10-4-1-5-11-19)25(31)27(24(23)30)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyRTNMFNVLDQIUMS-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.62
Rot. Bonds9

About benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate

benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate (PubChem CID 10696002) has the molecular formula C28H21F3O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate
PubChem CID10696002
Molecular FormulaC28H21F3O4
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Namebenzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1
InChIInChI=1S/C28H21F3O4/c29-23-22(28(32)35-18-21-14-8-3-9-15-21)26(33-16-19-10-4-1-5-11-19)25(31)27(24(23)30)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyRTNMFNVLDQIUMS-UHFFFAOYSA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5,7-Dimethoxyflavone
CID 88881
Efloxate
CID 8395
5,7,4'-Trimethoxyflavone
CID 79730
7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
CID 268208
Etalocib
CID 177941
7,4'-Dimethoxyflavone
CID 466269
Isopongaflavone
CID 10958572
Dimethylstrobochrysin
CID 44257640
Dibenzylfluorescein
CID 371436
5,7-Dimethoxyflavanone
CID 378567
7-Methoxyflavone
CID 466268
Acacetin diacetate
CID 4303567

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate?
The IUPAC name of benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate (CID 10696002) is benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate.
What is the SMILES notation for benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate?
The canonical SMILES for benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate is O=C(OCc1ccccc1)c1c(F)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1.
What is the InChIKey of benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate?
The InChIKey is RTNMFNVLDQIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O4/c29-23-22(28(32)35-18-21-14-8-3-9-15-21)26(33-16-19-10-4-1-5-11-19)25(31)27(24(23)30)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2.
What are the key properties of benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate?
benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate has a molecular weight of 478.47 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 10696002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).