N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide

C16H18FNO3 — CID 81330161

IUPACN-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(C#CCCO)c(F)c2)O1
InChIInChI=1S/C16H18FNO3/c1-11-5-8-15(21-11)16(20)18-13-7-6-12(14(17)10-13)4-2-3-9-19/h6-7,10-11,15,19H,3,5,8-9H2,1H3,(H,18,20)
InChIKeyYCGKLCMOQFTIQG-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.07
Rot. Bonds3

About N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide

N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide (PubChem CID 81330161) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
PubChem CID81330161
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC NameN-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(C#CCCO)c(F)c2)O1
InChIInChI=1S/C16H18FNO3/c1-11-5-8-15(21-11)16(20)18-13-7-6-12(14(17)10-13)4-2-3-9-19/h6-7,10-11,15,19H,3,5,8-9H2,1H3,(H,18,20)
InChIKeyYCGKLCMOQFTIQG-UHFFFAOYSA-N
XLogP2.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 65436053
1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea
CID 65435681
2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 65437630
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyridine-4-carboxamide
CID 65435087
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81331233
(5R)-N-[2-(hydroxymethyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 167211610
N-[2-(2-fluoro-1-hydroxyethyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 167211525
N-(4-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]oxane-4-carboxamide
CID 65438048
N-(3-hydroxyphenyl)-5-methyloxolane-2-carboxamide
CID 81330062

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide (CID 81330161) is N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)Nc2ccc(C#CCCO)c(F)c2)O1.
What is the InChIKey of N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide?
The InChIKey is YCGKLCMOQFTIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11-5-8-15(21-11)16(20)18-13-7-6-12(14(17)10-13)4-2-3-9-19/h6-7,10-11,15,19H,3,5,8-9H2,1H3,(H,18,20).
What are the key properties of N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide?
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81330161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).