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

C26H29ClN2O3 — CID 118911688

IUPAC2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
SMILESCCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C26H29ClN2O3/c1-2-3-4-5-8-16-31-24-14-13-21(27)17-20(24)19-32-25-12-7-6-11-23(25)26(30)29-22-10-9-15-28-18-22/h6-7,9-15,17-18H,2-5,8,16,19H2,1H3,(H,29,30)
InChIKeyVDDUAQYXTSJYDR-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.92
Rot. Bonds12

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

2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide (PubChem CID 118911688) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
PubChem CID118911688
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide
SMILESCCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C26H29ClN2O3/c1-2-3-4-5-8-16-31-24-14-13-21(27)17-20(24)19-32-25-12-7-6-11-23(25)26(30)29-22-10-9-15-28-18-22/h6-7,9-15,17-18H,2-5,8,16,19H2,1H3,(H,29,30)
InChIKeyVDDUAQYXTSJYDR-UHFFFAOYSA-N
XLogP6.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.92
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-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide (CID 118911688) is 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide is CCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1.
What is the InChIKey of 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
The InChIKey is VDDUAQYXTSJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-2-3-4-5-8-16-31-24-14-13-21(27)17-20(24)19-32-25-12-7-6-11-23(25)26(30)29-22-10-9-15-28-18-22/h6-7,9-15,17-18H,2-5,8,16,19H2,1H3,(H,29,30).
What are the key properties of 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide?
2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide has a molecular weight of 452.98 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-heptoxyphenyl)methoxy]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 118911688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).