5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid

C25H25NO4 — CID 22010320

IUPAC5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2cccc(N)c2)c1
InChIInChI=1S/C25H25NO4/c1-17-6-2-3-11-22(17)23(12-13-24(27)28)25(29)19-8-5-10-21(15-19)30-16-18-7-4-9-20(26)14-18/h2-11,14-15,23H,12-13,16,26H2,1H3,(H,27,28)
InChIKeyKXGTWFQXWDPLOP-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.99
Rot. Bonds9

About 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid

5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid (PubChem CID 22010320) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
PubChem CID22010320
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2cccc(N)c2)c1
InChIInChI=1S/C25H25NO4/c1-17-6-2-3-11-22(17)23(12-13-24(27)28)25(29)19-8-5-10-21(15-19)30-16-18-7-4-9-20(26)14-18/h2-11,14-15,23H,12-13,16,26H2,1H3,(H,27,28)
InChIKeyKXGTWFQXWDPLOP-UHFFFAOYSA-N
XLogP4.99
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70223766
5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
CID 67621388
5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010517
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70225916
(4S)-5-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-oxo-4-phenylpentanoic acid
CID 70225759
1-[3-[(3-aminophenyl)methoxy]phenyl]propan-1-one
CID 174428034
methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate
CID 10668818
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid (CID 22010320) is 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid is Cc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2cccc(N)c2)c1.
What is the InChIKey of 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid?
The InChIKey is KXGTWFQXWDPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-17-6-2-3-11-22(17)23(12-13-24(27)28)25(29)19-8-5-10-21(15-19)30-16-18-7-4-9-20(26)14-18/h2-11,14-15,23H,12-13,16,26H2,1H3,(H,27,28).
What are the key properties of 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid?
5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 22010320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).