2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide

C23H21F2NO4 — CID 87978104

IUPAC2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)NCCc1ccc(OCC#COC)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-3-13-30-22(18-7-10-20(24)21(25)16-18)23(27)26-12-11-17-5-8-19(9-6-17)29-15-4-14-28-2/h1,5-10,16,22H,11-13,15H2,2H3,(H,26,27)
InChIKeyJSGXGVPUXQXTBT-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.00
Rot. Bonds9

About 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide

2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide (PubChem CID 87978104) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide
PubChem CID87978104
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)NCCc1ccc(OCC#COC)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-3-13-30-22(18-7-10-20(24)21(25)16-18)23(27)26-12-11-17-5-8-19(9-6-17)29-15-4-14-28-2/h1,5-10,16,22H,11-13,15H2,2H3,(H,26,27)
InChIKeyJSGXGVPUXQXTBT-UHFFFAOYSA-N
XLogP3.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272
2-(4-chlorophenyl)-N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702362
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875310
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-phenylmethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702303
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
CID 142702312

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide (CID 87978104) is 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide is C#CCOC(C(=O)NCCc1ccc(OCC#COC)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide?
The InChIKey is JSGXGVPUXQXTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-3-13-30-22(18-7-10-20(24)21(25)16-18)23(27)26-12-11-17-5-8-19(9-6-17)29-15-4-14-28-2/h1,5-10,16,22H,11-13,15H2,2H3,(H,26,27).
What are the key properties of 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide?
2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide has a molecular weight of 413.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[2-[4-(3-methoxyprop-2-ynoxy)phenyl]ethyl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 87978104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).