1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene

C30H31F3O2 — CID 70946080

IUPAC1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene
SMILESCCOCc1ccc(-c2ccc(CCc3ccc(C4=CCC(OC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O2/c1-3-35-19-25-11-10-24(18-28(25)31)21-7-4-20(5-8-21)6-9-23-14-17-27(30(33)29(23)32)22-12-15-26(34-2)16-13-22/h4-5,7-8,10-12,14,17-18,26H,3,6,9,13,15-16,19H2,1-2H3
InChIKeyRSMQZGJYTVKIFO-UHFFFAOYSA-N
MW480.57 g/mol
LogP7.67
Rot. Bonds9

About 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene

1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene (PubChem CID 70946080) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene
PubChem CID70946080
Molecular FormulaC30H31F3O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene
SMILESCCOCc1ccc(-c2ccc(CCc3ccc(C4=CCC(OC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C30H31F3O2/c1-3-35-19-25-11-10-24(18-28(25)31)21-7-4-20(5-8-21)6-9-23-14-17-27(30(33)29(23)32)22-12-15-26(34-2)16-13-22/h4-5,7-8,10-12,14,17-18,26H,3,6,9,13,15-16,19H2,1-2H3
InChIKeyRSMQZGJYTVKIFO-UHFFFAOYSA-N
XLogP7.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 70946204
1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene
CID 89430290
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88856397
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 70820677
5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine
CID 70946215
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
CID 122643434
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene?
The IUPAC name of 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene (CID 70946080) is 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene.
What is the SMILES notation for 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene?
The canonical SMILES for 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene is CCOCc1ccc(-c2ccc(CCc3ccc(C4=CCC(OC)CC4)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene?
The InChIKey is RSMQZGJYTVKIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-35-19-25-11-10-24(18-28(25)31)21-7-4-20(5-8-21)6-9-23-14-17-27(30(33)29(23)32)22-12-15-26(34-2)16-13-22/h4-5,7-8,10-12,14,17-18,26H,3,6,9,13,15-16,19H2,1-2H3.
What are the key properties of 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene?
1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene has a molecular weight of 480.57 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene is sourced from PubChem (CID 70946080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).