[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate

C30H28F4O4 — CID 89431112

IUPAC[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C30H28F4O4/c1-3-17-37-25-16-15-24(28(33)29(25)34)30(35)38-21-11-7-19(8-12-21)23-14-13-22(26(31)27(23)32)18-5-9-20(10-6-18)36-4-2/h3,5-6,9-10,13-16,19,21H,1,4,7-8,11-12,17H2,2H3
InChIKeyKRTONZMWVXCSKV-UHFFFAOYSA-N
MW528.54 g/mol
LogP7.76
Rot. Bonds9

About [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate

[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate (PubChem CID 89431112) has the molecular formula C30H28F4O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
PubChem CID89431112
Molecular FormulaC30H28F4O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C30H28F4O4/c1-3-17-37-25-16-15-24(28(33)29(25)34)30(35)38-21-11-7-19(8-12-21)23-14-13-22(26(31)27(23)32)18-5-9-20(10-6-18)36-4-2/h3,5-6,9-10,13-16,19,21H,1,4,7-8,11-12,17H2,2H3
InChIKeyKRTONZMWVXCSKV-UHFFFAOYSA-N
XLogP7.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
CID 154607310
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
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
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate?
The IUPAC name of [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate (CID 89431112) is [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate.
What is the SMILES notation for [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate?
The canonical SMILES for [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate?
The InChIKey is KRTONZMWVXCSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4O4/c1-3-17-37-25-16-15-24(28(33)29(25)34)30(35)38-21-11-7-19(8-12-21)23-14-13-22(26(31)27(23)32)18-5-9-20(10-6-18)36-4-2/h3,5-6,9-10,13-16,19,21H,1,4,7-8,11-12,17H2,2H3.
What are the key properties of [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate?
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate has a molecular weight of 528.54 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate is sourced from PubChem (CID 89431112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).