3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide

C16H18ClNO3 — CID 82729494

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCOC1
InChIInChI=1S/C16H18ClNO3/c1-18(14-7-9-21-11-14)16(20)13-6-5-12(15(17)10-13)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3
InChIKeyVJHGFLFZXHDXEP-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.93
Rot. Bonds3

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide (PubChem CID 82729494) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
PubChem CID82729494
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCOC1
InChIInChI=1S/C16H18ClNO3/c1-18(14-7-9-21-11-14)16(20)13-6-5-12(15(17)10-13)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3
InChIKeyVJHGFLFZXHDXEP-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide (CID 82729494) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide is CN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCOC1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The InChIKey is VJHGFLFZXHDXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-18(14-7-9-21-11-14)16(20)13-6-5-12(15(17)10-13)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3.
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide has a molecular weight of 307.78 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 82729494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).