2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide

C25H27ClN2O3 — CID 118911703

IUPAC2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
SMILESCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C25H27ClN2O3/c1-2-3-4-7-15-30-23-13-12-20(26)16-19(23)18-31-24-11-6-5-10-22(24)25(29)28-21-9-8-14-27-17-21/h5-6,8-14,16-17H,2-4,7,15,18H2,1H3,(H,28,29)
InChIKeyKLZMQSDJRRNGOC-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.53
Rot. Bonds11

About 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide

2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide (PubChem CID 118911703) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
PubChem CID118911703
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
SMILESCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C25H27ClN2O3/c1-2-3-4-7-15-30-23-13-12-20(26)16-19(23)18-31-24-11-6-5-10-22(24)25(29)28-21-9-8-14-27-17-21/h5-6,8-14,16-17H,2-4,7,15,18H2,1H3,(H,28,29)
InChIKeyKLZMQSDJRRNGOC-UHFFFAOYSA-N
XLogP6.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide (CID 118911703) is 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide is CCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1.
What is the InChIKey of 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The InChIKey is KLZMQSDJRRNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-2-3-4-7-15-30-23-13-12-20(26)16-19(23)18-31-24-11-6-5-10-22(24)25(29)28-21-9-8-14-27-17-21/h5-6,8-14,16-17H,2-4,7,15,18H2,1H3,(H,28,29).
What are the key properties of 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide has a molecular weight of 438.96 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hexoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 118911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).