2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid

C26H27NO6 — CID 87817381

IUPAC2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
SMILESCCCO/N=C(\COc1ccccc1CC(=O)O)c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C26H27NO6/c1-3-15-32-27-24(18-31-25-10-5-4-7-20(25)17-26(28)29)19-8-6-9-23(16-19)33-22-13-11-21(30-2)12-14-22/h4-14,16H,3,15,17-18H2,1-2H3,(H,28,29)/b27-24+
InChIKeyOZFIFHVLJRTAJX-SOYKGTTHSA-N
MW449.50 g/mol
LogP5.32
Rot. Bonds12

About 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid

2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid (PubChem CID 87817381) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
PubChem CID87817381
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
SMILESCCCO/N=C(\COc1ccccc1CC(=O)O)c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C26H27NO6/c1-3-15-32-27-24(18-31-25-10-5-4-7-20(25)17-26(28)29)19-8-6-9-23(16-19)33-22-13-11-21(30-2)12-14-22/h4-14,16H,3,15,17-18H2,1-2H3,(H,28,29)/b27-24+
InChIKeyOZFIFHVLJRTAJX-SOYKGTTHSA-N
XLogP5.32
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid (CID 87817381) is 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid is CCCO/N=C(\COc1ccccc1CC(=O)O)c1cccc(Oc2ccc(OC)cc2)c1.
What is the InChIKey of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?
The InChIKey is OZFIFHVLJRTAJX-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-15-32-27-24(18-31-25-10-5-4-7-20(25)17-26(28)29)19-8-6-9-23(16-19)33-22-13-11-21(30-2)12-14-22/h4-14,16H,3,15,17-18H2,1-2H3,(H,28,29)/b27-24+.
What are the key properties of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?
2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid has a molecular weight of 449.50 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid is sourced from PubChem (CID 87817381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).