2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate

C24H27FO4 — CID 90441245

IUPAC2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate
SMILESCc1c(CCOC=O)ccc(OCc2cc(F)cc3cc(C(C)(C)C)oc23)c1C
InChIInChI=1S/C24H27FO4/c1-15-16(2)21(7-6-17(15)8-9-27-14-26)28-13-19-11-20(25)10-18-12-22(24(3,4)5)29-23(18)19/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyVAEKCUXBRKSITI-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.78
Rot. Bonds7

About 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate

2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate (PubChem CID 90441245) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate.

Molecular Properties

Compound Name2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate
PubChem CID90441245
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate
SMILESCc1c(CCOC=O)ccc(OCc2cc(F)cc3cc(C(C)(C)C)oc23)c1C
InChIInChI=1S/C24H27FO4/c1-15-16(2)21(7-6-17(15)8-9-27-14-26)28-13-19-11-20(25)10-18-12-22(24(3,4)5)29-23(18)19/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyVAEKCUXBRKSITI-UHFFFAOYSA-N
XLogP5.78
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate?
The IUPAC name of 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate (CID 90441245) is 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate.
What is the SMILES notation for 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate?
The canonical SMILES for 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate is Cc1c(CCOC=O)ccc(OCc2cc(F)cc3cc(C(C)(C)C)oc23)c1C.
What is the InChIKey of 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate?
The InChIKey is VAEKCUXBRKSITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c1-15-16(2)21(7-6-17(15)8-9-27-14-26)28-13-19-11-20(25)10-18-12-22(24(3,4)5)29-23(18)19/h6-7,10-12,14H,8-9,13H2,1-5H3.
What are the key properties of 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate?
2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate has a molecular weight of 398.47 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate is sourced from PubChem (CID 90441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).