2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H28N2O4 — CID 15290511

IUPAC2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccncc1
InChIInChI=1S/C27H28N2O4/c1-19(29-33-27(21-6-3-2-4-7-21)22-12-14-28-15-13-22)16-20-10-11-24-23(17-20)8-5-9-25(24)32-18-26(30)31/h2-9,12-15,20,27H,10-11,16-18H2,1H3,(H,30,31)/b29-19+
InChIKeyNXAGVGKQFQTDAH-VUTHCHCSSA-N
MW444.53 g/mol
LogP5.22
Rot. Bonds9

About 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 15290511) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID15290511
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccncc1
InChIInChI=1S/C27H28N2O4/c1-19(29-33-27(21-6-3-2-4-7-21)22-12-14-28-15-13-22)16-20-10-11-24-23(17-20)8-5-9-25(24)32-18-26(30)31/h2-9,12-15,20,27H,10-11,16-18H2,1H3,(H,30,31)/b29-19+
InChIKeyNXAGVGKQFQTDAH-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 15290511) is 2-[[6-[(2E)-2-[phenyl(pyridin-4-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-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccncc1.
What is the InChIKey of 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is NXAGVGKQFQTDAH-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(29-33-27(21-6-3-2-4-7-21)22-12-14-28-15-13-22)16-20-10-11-24-23(17-20)8-5-9-25(24)32-18-26(30)31/h2-9,12-15,20,27H,10-11,16-18H2,1H3,(H,30,31)/b29-19+.
What are the key properties of 2-[[6-[(2E)-2-[phenyl(pyridin-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(2E)-2-[phenyl(pyridin-4-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-4-yl)methoxy]iminopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 15290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).