5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol

C38H43FO5S — CID 164670874

IUPAC5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol
SMILESCOc1ccc(C2CCC(CCc3ccc(OC)c(O)c3)CC2OC)c(CCc2ccc(F)c(S(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C38H43FO5S/c1-25-5-15-31(16-6-25)45(41)38-23-28(11-19-34(38)39)9-13-29-24-30(42-2)14-18-32(29)33-17-10-27(22-37(33)44-4)8-7-26-12-20-36(43-3)35(40)21-26/h5-6,11-12,14-16,18-21,23-24,27,33,37,40H,7-10,13,17,22H2,1-4H3
InChIKeyVOMRHXDBBBPZLH-UHFFFAOYSA-N
MW630.82 g/mol
LogP8.34
Rot. Bonds12

About 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol

5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol (PubChem CID 164670874) has the molecular formula C38H43FO5S and a molecular weight of 630.82 g/mol. Its IUPAC name is 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol
PubChem CID164670874
Molecular FormulaC38H43FO5S
Molecular Weight630.82 g/mol
Exact Mass630.28
IUPAC Name5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol
SMILESCOc1ccc(C2CCC(CCc3ccc(OC)c(O)c3)CC2OC)c(CCc2ccc(F)c(S(=O)c3ccc(C)cc3)c2)c1
InChIInChI=1S/C38H43FO5S/c1-25-5-15-31(16-6-25)45(41)38-23-28(11-19-34(38)39)9-13-29-24-30(42-2)14-18-32(29)33-17-10-27(22-37(33)44-4)8-7-26-12-20-36(43-3)35(40)21-26/h5-6,11-12,14-16,18-21,23-24,27,33,37,40H,7-10,13,17,22H2,1-4H3
InChIKeyVOMRHXDBBBPZLH-UHFFFAOYSA-N
XLogP8.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol?
The IUPAC name of 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol (CID 164670874) is 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol?
The canonical SMILES for 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol is COc1ccc(C2CCC(CCc3ccc(OC)c(O)c3)CC2OC)c(CCc2ccc(F)c(S(=O)c3ccc(C)cc3)c2)c1.
What is the InChIKey of 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol?
The InChIKey is VOMRHXDBBBPZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FO5S/c1-25-5-15-31(16-6-25)45(41)38-23-28(11-19-34(38)39)9-13-29-24-30(42-2)14-18-32(29)33-17-10-27(22-37(33)44-4)8-7-26-12-20-36(43-3)35(40)21-26/h5-6,11-12,14-16,18-21,23-24,27,33,37,40H,7-10,13,17,22H2,1-4H3.
What are the key properties of 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol?
5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol has a molecular weight of 630.82 g/mol, XLogP of 8.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[2-[4-fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol is sourced from PubChem (CID 164670874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).