2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene

C33H46F2O — CID 70303940

IUPAC2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene
SMILESCCCC(C)C1(c2ccc(-c3ccc(CCC4CCC(COC)CC4)c(F)c3)c(F)c2)CCCCC1
InChIInChI=1S/C33H46F2O/c1-4-8-24(2)33(19-6-5-7-20-33)29-17-18-30(32(35)22-29)28-16-15-27(31(34)21-28)14-13-25-9-11-26(12-10-25)23-36-3/h15-18,21-22,24-26H,4-14,19-20,23H2,1-3H3
InChIKeyCADHRCAQWSZPLP-UHFFFAOYSA-N
MW496.73 g/mol
LogP9.66
Rot. Bonds10

About 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene

2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene (PubChem CID 70303940) has the molecular formula C33H46F2O and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene
PubChem CID70303940
Molecular FormulaC33H46F2O
Molecular Weight496.73 g/mol
Exact Mass496.35
IUPAC Name2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene
SMILESCCCC(C)C1(c2ccc(-c3ccc(CCC4CCC(COC)CC4)c(F)c3)c(F)c2)CCCCC1
InChIInChI=1S/C33H46F2O/c1-4-8-24(2)33(19-6-5-7-20-33)29-17-18-30(32(35)22-29)28-16-15-27(31(34)21-28)14-13-25-9-11-26(12-10-25)23-36-3/h15-18,21-22,24-26H,4-14,19-20,23H2,1-3H3
InChIKeyCADHRCAQWSZPLP-UHFFFAOYSA-N
XLogP9.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene (CID 70303940) is 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene is CCCC(C)C1(c2ccc(-c3ccc(CCC4CCC(COC)CC4)c(F)c3)c(F)c2)CCCCC1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene?
The InChIKey is CADHRCAQWSZPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2O/c1-4-8-24(2)33(19-6-5-7-20-33)29-17-18-30(32(35)22-29)28-16-15-27(31(34)21-28)14-13-25-9-11-26(12-10-25)23-36-3/h15-18,21-22,24-26H,4-14,19-20,23H2,1-3H3.
What are the key properties of 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene?
2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene has a molecular weight of 496.73 g/mol, XLogP of 9.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-4-(1-pentan-2-ylcyclohexyl)benzene is sourced from PubChem (CID 70303940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).