[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate

C29H22F4O4 — CID 89124858

IUPAC[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
SMILESCCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C(C)O)cc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H22F4O4/c1-3-36-24-15-14-22(26(31)28(24)33)19-8-10-20(11-9-19)37-29(35)23-13-12-21(25(30)27(23)32)18-6-4-17(5-7-18)16(2)34/h4-16,34H,3H2,1-2H3
InChIKeyYPNCSYHIHNAUKT-UHFFFAOYSA-N
MW510.48 g/mol
LogP7.25
Rot. Bonds7

About [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate

[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate (PubChem CID 89124858) has the molecular formula C29H22F4O4 and a molecular weight of 510.48 g/mol. Its IUPAC name is [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
PubChem CID89124858
Molecular FormulaC29H22F4O4
Molecular Weight510.48 g/mol
Exact Mass510.15
IUPAC Name[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
SMILESCCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C(C)O)cc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H22F4O4/c1-3-36-24-15-14-22(26(31)28(24)33)19-8-10-20(11-9-19)37-29(35)23-13-12-21(25(30)27(23)32)18-6-4-17(5-7-18)16(2)34/h4-16,34H,3H2,1-2H3
InChIKeyYPNCSYHIHNAUKT-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
CID 67677156
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
CID 89124625
[4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]-2,3-difluorophenyl] 4-ethoxy-2,3-difluorobenzoate
CID 88857201
[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
CID 88597332
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88857198
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate?
The IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate (CID 89124858) is [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate.
What is the SMILES notation for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate?
The canonical SMILES for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate is CCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C(C)O)cc4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate?
The InChIKey is YPNCSYHIHNAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4O4/c1-3-36-24-15-14-22(26(31)28(24)33)19-8-10-20(11-9-19)37-29(35)23-13-12-21(25(30)27(23)32)18-6-4-17(5-7-18)16(2)34/h4-16,34H,3H2,1-2H3.
What are the key properties of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate?
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate has a molecular weight of 510.48 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate is sourced from PubChem (CID 89124858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).