2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide

C17H14ClNO2 — CID 3635548

IUPAC2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C17H14ClNO2/c1-2-10-19-17(20)15-9-8-14(11-16(15)18)21-12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2,(H,19,20)
InChIKeyLUOQJITWDIVHPY-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.28
Rot. Bonds5

About 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide

2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide (PubChem CID 3635548) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide
PubChem CID3635548
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C17H14ClNO2/c1-2-10-19-17(20)15-9-8-14(11-16(15)18)21-12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2,(H,19,20)
InChIKeyLUOQJITWDIVHPY-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide?
The IUPAC name of 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide (CID 3635548) is 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide?
The InChIKey is LUOQJITWDIVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-2-10-19-17(20)15-9-8-14(11-16(15)18)21-12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2,(H,19,20).
What are the key properties of 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide?
2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenylmethoxy-N-prop-2-ynylbenzamide is sourced from PubChem (CID 3635548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).