3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid

C46H42F2N2O4 — CID 21044919

IUPAC3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid
SMILESCCC(c1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(F)c4)cc3)cc2)c2cccc(F)c2)cc1)C(C(=O)O)C(C)C(=O)OC
InChIInChI=1S/C46H42F2N2O4/c1-5-43(44(45(51)52)31(3)46(53)54-4)34-19-25-38(26-20-34)49(41-13-7-10-35(47)28-41)37-21-15-32(16-22-37)33-17-23-39(24-18-33)50(40-12-6-9-30(2)27-40)42-14-8-11-36(48)29-42/h6-29,31,43-44H,5H2,1-4H3,(H,51,52)
InChIKeyBQBRKUPPZNUYKF-UHFFFAOYSA-N
MW724.85 g/mol
LogP11.88
Rot. Bonds13

About 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid

3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid (PubChem CID 21044919) has the molecular formula C46H42F2N2O4 and a molecular weight of 724.85 g/mol. Its IUPAC name is 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid
PubChem CID21044919
Molecular FormulaC46H42F2N2O4
Molecular Weight724.85 g/mol
Exact Mass724.31
IUPAC Name3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid
SMILESCCC(c1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(F)c4)cc3)cc2)c2cccc(F)c2)cc1)C(C(=O)O)C(C)C(=O)OC
InChIInChI=1S/C46H42F2N2O4/c1-5-43(44(45(51)52)31(3)46(53)54-4)34-19-25-38(26-20-34)49(41-13-7-10-35(47)28-41)37-21-15-32(16-22-37)33-17-23-39(24-18-33)50(40-12-6-9-30(2)27-40)42-14-8-11-36(48)29-42/h6-29,31,43-44H,5H2,1-4H3,(H,51,52)
InChIKeyBQBRKUPPZNUYKF-UHFFFAOYSA-N
XLogP11.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid?
The IUPAC name of 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid (CID 21044919) is 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid.
What is the SMILES notation for 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid?
The canonical SMILES for 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid is CCC(c1ccc(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(F)c4)cc3)cc2)c2cccc(F)c2)cc1)C(C(=O)O)C(C)C(=O)OC.
What is the InChIKey of 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid?
The InChIKey is BQBRKUPPZNUYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N2O4/c1-5-43(44(45(51)52)31(3)46(53)54-4)34-19-25-38(26-20-34)49(41-13-7-10-35(47)28-41)37-21-15-32(16-22-37)33-17-23-39(24-18-33)50(40-12-6-9-30(2)27-40)42-14-8-11-36(48)29-42/h6-29,31,43-44H,5H2,1-4H3,(H,51,52).
What are the key properties of 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid?
3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid has a molecular weight of 724.85 g/mol, XLogP of 11.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(3-fluoro-N-(3-methylphenyl)anilino)phenyl]-N-(3-fluorophenyl)anilino]phenyl]-2-(1-methoxy-1-oxopropan-2-yl)pentanoic acid is sourced from PubChem (CID 21044919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).