2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid

C28H31NO4 — CID 54517577

IUPAC2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid
SMILESCCCC(CCCc1cccc(OCC(=O)O)c1)=NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-2-11-25(18-9-12-22-13-10-19-26(20-22)32-21-27(30)31)29-33-28(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-8,10,13-17,19-20,28H,2,9,11-12,18,21H2,1H3,(H,30,31)
InChIKeyYNLXAUDFLFDJHV-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.43
Rot. Bonds13

About 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid

2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid (PubChem CID 54517577) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid
PubChem CID54517577
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid
SMILESCCCC(CCCc1cccc(OCC(=O)O)c1)=NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-2-11-25(18-9-12-22-13-10-19-26(20-22)32-21-27(30)31)29-33-28(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-8,10,13-17,19-20,28H,2,9,11-12,18,21H2,1H3,(H,30,31)
InChIKeyYNLXAUDFLFDJHV-UHFFFAOYSA-N
XLogP6.43
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
CID 68982071
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
CID 54181595
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid (CID 54517577) is 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid is CCCC(CCCc1cccc(OCC(=O)O)c1)=NOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid?
The InChIKey is YNLXAUDFLFDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-11-25(18-9-12-22-13-10-19-26(20-22)32-21-27(30)31)29-33-28(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-8,10,13-17,19-20,28H,2,9,11-12,18,21H2,1H3,(H,30,31).
What are the key properties of 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid?
2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid is sourced from PubChem (CID 54517577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).