5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide

C17H13ClFNO2 — CID 90548144

IUPAC5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO2/c1-22-16-9-6-13(18)11-15(16)17(21)20-10-2-3-12-4-7-14(19)8-5-12/h4-9,11H,10H2,1H3,(H,20,21)
InChIKeyBBUSBKXPYLGDBL-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide

5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide (PubChem CID 90548144) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
PubChem CID90548144
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO2/c1-22-16-9-6-13(18)11-15(16)17(21)20-10-2-3-12-4-7-14(19)8-5-12/h4-9,11H,10H2,1H3,(H,20,21)
InChIKeyBBUSBKXPYLGDBL-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551033
2-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549320
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
5-chloro-N-[2-(4-fluorophenyl)propan-2-yl]-2-methoxybenzamide
CID 166667390
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methoxybenzamide
CID 4550766

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide (CID 90548144) is 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide?
The InChIKey is BBUSBKXPYLGDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-22-16-9-6-13(18)11-15(16)17(21)20-10-2-3-12-4-7-14(19)8-5-12/h4-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide?
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide has a molecular weight of 317.75 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide is sourced from PubChem (CID 90548144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).