1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene

C30H31F3O3 — CID 89430512

IUPAC1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
SMILESC=CCOc1ccc(COc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O3/c1-3-17-35-28-16-5-20(18-27(28)31)19-36-24-12-8-22(9-13-24)26-15-14-25(29(32)30(26)33)21-6-10-23(11-7-21)34-4-2/h3,5,8-9,12-16,18,21,23H,1,4,6-7,10-11,17,19H2,2H3
InChIKeyZMQFLQVRMBVITF-UHFFFAOYSA-N
MW496.57 g/mol
LogP7.98
Rot. Bonds10

About 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene

1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene (PubChem CID 89430512) has the molecular formula C30H31F3O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
PubChem CID89430512
Molecular FormulaC30H31F3O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
SMILESC=CCOc1ccc(COc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O3/c1-3-17-35-28-16-5-20(18-27(28)31)19-36-24-12-8-22(9-13-24)26-15-14-25(29(32)30(26)33)21-6-10-23(11-7-21)34-4-2/h3,5,8-9,12-16,18,21,23H,1,4,6-7,10-11,17,19H2,2H3
InChIKeyZMQFLQVRMBVITF-UHFFFAOYSA-N
XLogP7.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
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-[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-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[(4-ethoxy-3-fluorophenyl)methoxy]phenyl]-2,3-difluoro-4-phenylbenzene
CID 153125542
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene (CID 89430512) is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene is C=CCOc1ccc(COc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene?
The InChIKey is ZMQFLQVRMBVITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O3/c1-3-17-35-28-16-5-20(18-27(28)31)19-36-24-12-8-22(9-13-24)26-15-14-25(29(32)30(26)33)21-6-10-23(11-7-21)34-4-2/h3,5,8-9,12-16,18,21,23H,1,4,6-7,10-11,17,19H2,2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene?
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene has a molecular weight of 496.57 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene is sourced from PubChem (CID 89430512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).