N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide

C18H16FNO3 — CID 90548123

IUPACN-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC#Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H16FNO3/c1-22-16-10-14(11-17(12-16)23-2)18(21)20-9-3-4-13-5-7-15(19)8-6-13/h5-8,10-12H,9H2,1-2H3,(H,20,21)
InChIKeyDVSXLNZYHRUTLP-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.62
Rot. Bonds4

About N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide

N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide (PubChem CID 90548123) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
PubChem CID90548123
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC NameN-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC#Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H16FNO3/c1-22-16-10-14(11-17(12-16)23-2)18(21)20-9-3-4-13-5-7-15(19)8-6-13/h5-8,10-12H,9H2,1-2H3,(H,20,21)
InChIKeyDVSXLNZYHRUTLP-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-3,5-dimethoxybenzamide
CID 108538638
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
2-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
3-(4-fluorophenoxy)propyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7899454
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
N-[(2,5-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110780940
N-[(5-fluoro-2-methoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110780162
N-[3-(4-fluoroanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191634

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide (CID 90548123) is N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC#Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The InChIKey is DVSXLNZYHRUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-22-16-10-14(11-17(12-16)23-2)18(21)20-9-3-4-13-5-7-15(19)8-6-13/h5-8,10-12H,9H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide has a molecular weight of 313.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 90548123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).