(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid

C22H25ClN2O4 — CID 10598029

IUPAC(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2cccc(Cl)n2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C22H25ClN2O4/c1-15(22(26)27)25-29-21(16-6-3-2-4-7-16)17-10-12-19(13-11-17)28-14-18-8-5-9-20(23)24-18/h5,8-13,16,21H,2-4,6-7,14H2,1H3,(H,26,27)/b25-15+
InChIKeyHKRWOAQQVZKKAM-MFKUBSTISA-N
MW416.91 g/mol
LogP5.41
Rot. Bonds8

About (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid

(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid (PubChem CID 10598029) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid
PubChem CID10598029
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2cccc(Cl)n2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C22H25ClN2O4/c1-15(22(26)27)25-29-21(16-6-3-2-4-7-16)17-10-12-19(13-11-17)28-14-18-8-5-9-20(23)24-18/h5,8-13,16,21H,2-4,6-7,14H2,1H3,(H,26,27)/b25-15+
InChIKeyHKRWOAQQVZKKAM-MFKUBSTISA-N
XLogP5.41
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid (CID 10598029) is (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2cccc(Cl)n2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The InChIKey is HKRWOAQQVZKKAM-MFKUBSTISA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-15(22(26)27)25-29-21(16-6-3-2-4-7-16)17-10-12-19(13-11-17)28-14-18-8-5-9-20(23)24-18/h5,8-13,16,21H,2-4,6-7,14H2,1H3,(H,26,27)/b25-15+.
What are the key properties of (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid?
(2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid has a molecular weight of 416.91 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[(6-chloro-2-pyridinyl)methoxy]phenyl]-cyclohexylmethoxy]iminopropanoic acid is sourced from PubChem (CID 10598029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).