2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H28N2O4 — CID 10321242

IUPAC2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1
InChIInChI=1S/C27H28N2O4/c1-19(29-33-27(21-7-3-2-4-8-21)23-10-6-14-28-17-23)15-20-12-13-24-22(16-20)9-5-11-25(24)32-18-26(30)31/h2-11,14,17,20,27H,12-13,15-16,18H2,1H3,(H,30,31)/b29-19+
InChIKeyBEQOMUMUYUCLGG-VUTHCHCSSA-N
MW444.53 g/mol
LogP5.22
Rot. Bonds9

About 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10321242) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID10321242
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1
InChIInChI=1S/C27H28N2O4/c1-19(29-33-27(21-7-3-2-4-8-21)23-10-6-14-28-17-23)15-20-12-13-24-22(16-20)9-5-11-25(24)32-18-26(30)31/h2-11,14,17,20,27H,12-13,15-16,18H2,1H3,(H,30,31)/b29-19+
InChIKeyBEQOMUMUYUCLGG-VUTHCHCSSA-N
XLogP5.22
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 10321242) is 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1.
What is the InChIKey of 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is BEQOMUMUYUCLGG-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(29-33-27(21-7-3-2-4-8-21)23-10-6-14-28-17-23)15-20-12-13-24-22(16-20)9-5-11-25(24)32-18-26(30)31/h2-11,14,17,20,27H,12-13,15-16,18H2,1H3,(H,30,31)/b29-19+.
What are the key properties of 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 444.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2E)-2-[phenyl(pyridin-3-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10321242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).