4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid

C25H26ClNO4 — CID 88961617

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
SMILESCON(C)c1ccc(C)cc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26ClNO4/c1-17-4-14-22(27(2)30-3)24(16-17)31-23(25(28)29)15-7-18-5-8-19(9-6-18)20-10-12-21(26)13-11-20/h4-6,8-14,16,23H,7,15H2,1-3H3,(H,28,29)
InChIKeyFMHSUKDUWLKFSO-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.78
Rot. Bonds9

About 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid (PubChem CID 88961617) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
PubChem CID88961617
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
SMILESCON(C)c1ccc(C)cc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26ClNO4/c1-17-4-14-22(27(2)30-3)24(16-17)31-23(25(28)29)15-7-18-5-8-19(9-6-18)20-10-12-21(26)13-11-20/h4-6,8-14,16,23H,7,15H2,1-3H3,(H,28,29)
InChIKeyFMHSUKDUWLKFSO-UHFFFAOYSA-N
XLogP5.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methoxyphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214996
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
CID 59214972
2-(2-acetyl-4-chlorophenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214926
2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214992
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215035
2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215034
2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214917
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid
CID 59214929
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
2-[2-(2-aminoethoxy)ethoxy]-4-(4-methylphenyl)butanoic acid
CID 82352836
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
N-[2-(4-chlorophenyl)ethyl]-2-(2,4-dimethylphenoxy)propanamide
CID 133211038

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid (CID 88961617) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid is CON(C)c1ccc(C)cc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid?
The InChIKey is FMHSUKDUWLKFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-17-4-14-22(27(2)30-3)24(16-17)31-23(25(28)29)15-7-18-5-8-19(9-6-18)20-10-12-21(26)13-11-20/h4-6,8-14,16,23H,7,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid is sourced from PubChem (CID 88961617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).