ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate

C28H28FNO3 — CID 144792071

IUPACethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate
SMILESCC.Cc1cc(O)cc(C)c1-c1cccc(-c2ccc3cc(CCC(=O)OF)ccc3n2)c1
InChIInChI=1S/C26H22FNO3.C2H6/c1-16-12-22(29)13-17(2)26(16)21-5-3-4-19(15-21)24-10-8-20-14-18(6-9-23(20)28-24)7-11-25(30)31-27;1-2/h3-6,8-10,12-15,29H,7,11H2,1-2H3;1-2H3
InChIKeyLIBPCNFTHHEAPZ-UHFFFAOYSA-N
MW445.53 g/mol
LogP7.28
Rot. Bonds5

About ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate

ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate (PubChem CID 144792071) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate.

Molecular Properties

Compound Nameethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate
PubChem CID144792071
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Nameethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate
SMILESCC.Cc1cc(O)cc(C)c1-c1cccc(-c2ccc3cc(CCC(=O)OF)ccc3n2)c1
InChIInChI=1S/C26H22FNO3.C2H6/c1-16-12-22(29)13-17(2)26(16)21-5-3-4-19(15-21)24-10-8-20-14-18(6-9-23(20)28-24)7-11-25(30)31-27;1-2/h3-6,8-10,12-15,29H,7,11H2,1-2H3;1-2H3
InChIKeyLIBPCNFTHHEAPZ-UHFFFAOYSA-N
XLogP7.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]quinolin-6-yl]butan-2-ol
CID 144792040
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 154454380
4-(6-pentylquinolin-2-yl)phenol
CID 135525498
ethyl 3-[6-(3-amino-3-oxopropyl)quinolin-2-yl]propanoate
CID 150771458
methyl 3-[3-(3-fluorophenyl)quinolin-6-yl]propanoate
CID 19063711
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
2-amino-3-(2-phenylquinolin-6-yl)propanoic acid
CID 90896454
methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate
CID 123697673
2-(3-methylphenyl)-7-propylquinoline
CID 157170662
[3-(6-methylquinolin-2-yl)phenyl]methanamine
CID 174921519
4-(4-quinolin-2-ylphenyl)butan-2-one
CID 82540955

Frequently Asked Questions

What is the IUPAC name of ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate?
The IUPAC name of ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate (CID 144792071) is ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate.
What is the SMILES notation for ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate?
The canonical SMILES for ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate is CC.Cc1cc(O)cc(C)c1-c1cccc(-c2ccc3cc(CCC(=O)OF)ccc3n2)c1.
What is the InChIKey of ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate?
The InChIKey is LIBPCNFTHHEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3.C2H6/c1-16-12-22(29)13-17(2)26(16)21-5-3-4-19(15-21)24-10-8-20-14-18(6-9-23(20)28-24)7-11-25(30)31-27;1-2/h3-6,8-10,12-15,29H,7,11H2,1-2H3;1-2H3.
What are the key properties of ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate?
ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate has a molecular weight of 445.53 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate is sourced from PubChem (CID 144792071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).