1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene

C25H23FO2 — CID 101438206

IUPAC1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene
SMILESFc1ccc(C(C#Cc2ccccc2)OCCCOCc2ccccc2)cc1
InChIInChI=1S/C25H23FO2/c26-24-15-13-23(14-16-24)25(17-12-21-8-3-1-4-9-21)28-19-7-18-27-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25H,7,18-20H2
InChIKeyNSMAVDJYKCWVNU-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.54
Rot. Bonds8

About 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene

1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene (PubChem CID 101438206) has the molecular formula C25H23FO2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene
PubChem CID101438206
Molecular FormulaC25H23FO2
Molecular Weight374.46 g/mol
Exact Mass374.17
IUPAC Name1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene
SMILESFc1ccc(C(C#Cc2ccccc2)OCCCOCc2ccccc2)cc1
InChIInChI=1S/C25H23FO2/c26-24-15-13-23(14-16-24)25(17-12-21-8-3-1-4-9-21)28-19-7-18-27-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25H,7,18-20H2
InChIKeyNSMAVDJYKCWVNU-UHFFFAOYSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)butoxymethylbenzene
CID 122164098
1-(1,5-diphenylpenta-1,4-diyn-3-yl)-4-fluorobenzene
CID 71492058
6-phenylmethoxyhexyl thiocyanate
CID 129069432
1-fluoro-4-(1-phenylmethoxyprop-2-enyl)benzene
CID 46944297
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
N-[2-(4-fluorophenyl)-2-phenylmethoxyethyl]propan-2-amine
CID 62108079
potassium trifluoro(3-phenylmethoxypropyl)boranuide
CID 130588686
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-(4-fluorophenyl)-2-(phenylmethoxyamino)ethanol
CID 64974573
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
2-(difluoromethoxy)ethoxymethylbenzene
CID 155234334
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene?
The IUPAC name of 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene (CID 101438206) is 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene?
The canonical SMILES for 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene is Fc1ccc(C(C#Cc2ccccc2)OCCCOCc2ccccc2)cc1.
What is the InChIKey of 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene?
The InChIKey is NSMAVDJYKCWVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO2/c26-24-15-13-23(14-16-24)25(17-12-21-8-3-1-4-9-21)28-19-7-18-27-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25H,7,18-20H2.
What are the key properties of 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene?
1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene has a molecular weight of 374.46 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-phenyl-1-(3-phenylmethoxypropoxy)prop-2-ynyl]benzene is sourced from PubChem (CID 101438206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).