ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate

C24H30F2O4 — CID 23542849

IUPACethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
SMILESCCCCCOCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)c(F)c1F
InChIInChI=1S/C24H30F2O4/c1-3-5-6-15-28-16-7-8-17-30-21-14-13-20(22(25)23(21)26)18-9-11-19(12-10-18)24(27)29-4-2/h9-14H,3-8,15-17H2,1-2H3
InChIKeyBSNCCBNTNOTJFQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP6.17
Rot. Bonds13

About ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate

ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate (PubChem CID 23542849) has the molecular formula C24H30F2O4 and a molecular weight of 420.50 g/mol. Its IUPAC name is ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
PubChem CID23542849
Molecular FormulaC24H30F2O4
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Nameethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
SMILESCCCCCOCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)c(F)c1F
InChIInChI=1S/C24H30F2O4/c1-3-5-6-15-28-16-7-8-17-30-21-14-13-20(22(25)23(21)26)18-9-11-19(12-10-18)24(27)29-4-2/h9-14H,3-8,15-17H2,1-2H3
InChIKeyBSNCCBNTNOTJFQ-UHFFFAOYSA-N
XLogP6.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
CID 14512170
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
CID 10676494
CID 10676494
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate (CID 23542849) is ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate is CCCCCOCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)c(F)c1F.
What is the InChIKey of ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate?
The InChIKey is BSNCCBNTNOTJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O4/c1-3-5-6-15-28-16-7-8-17-30-21-14-13-20(22(25)23(21)26)18-9-11-19(12-10-18)24(27)29-4-2/h9-14H,3-8,15-17H2,1-2H3.
What are the key properties of ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate?
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate has a molecular weight of 420.50 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate is sourced from PubChem (CID 23542849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).