(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate

C30H29F3O4 — CID 89430914

IUPAC(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C30H29F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,5-8,13-16,18,20,22H,1,4,9-12,17H2,2H3
InChIKeyUARKRGZMXCYGLS-UHFFFAOYSA-N
MW510.55 g/mol
LogP7.62
Rot. Bonds9

About (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate

(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate (PubChem CID 89430914) has the molecular formula C30H29F3O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
PubChem CID89430914
Molecular FormulaC30H29F3O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C30H29F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,5-8,13-16,18,20,22H,1,4,9-12,17H2,2H3
InChIKeyUARKRGZMXCYGLS-UHFFFAOYSA-N
XLogP7.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868125
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430318
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate (CID 89430914) is (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate is C=CCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The InChIKey is UARKRGZMXCYGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,5-8,13-16,18,20,22H,1,4,9-12,17H2,2H3.
What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate has a molecular weight of 510.55 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate is sourced from PubChem (CID 89430914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).