1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene

C31H31FO2 — CID 67698619

IUPAC1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene
SMILESCOc1ccc(C(CCCc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31FO2/c1-33-30-20-14-27(15-21-30)28(9-5-8-24-10-16-29(32)17-11-24)22-25-12-18-31(19-13-25)34-23-26-6-3-2-4-7-26/h2-4,6-7,10-21,28H,5,8-9,22-23H2,1H3
InChIKeySEKVYMCEKYALGU-UHFFFAOYSA-N
MW454.59 g/mol
LogP7.76
Rot. Bonds11

About 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene

1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene (PubChem CID 67698619) has the molecular formula C31H31FO2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene
PubChem CID67698619
Molecular FormulaC31H31FO2
Molecular Weight454.59 g/mol
Exact Mass454.23
IUPAC Name1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene
SMILESCOc1ccc(C(CCCc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31FO2/c1-33-30-20-14-27(15-21-30)28(9-5-8-24-10-16-29(32)17-11-24)22-25-12-18-31(19-13-25)34-23-26-6-3-2-4-7-26/h2-4,6-7,10-21,28H,5,8-9,22-23H2,1H3
InChIKeySEKVYMCEKYALGU-UHFFFAOYSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
1-(3-fluoropropyl)-4-phenylmethoxybenzene
CID 83932928
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-(4-fluorophenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]propan-1-amine
CID 112538903
N-benzyl-N-[3-(4-methoxyphenyl)-4-phenylbutyl]acetamide
CID 2956858
1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374
1-[1-(4-methoxyphenyl)sulfonylpropyl]-4-phenylmethoxybenzene
CID 57294942
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene?
The IUPAC name of 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene (CID 67698619) is 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene is COc1ccc(C(CCCc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene?
The InChIKey is SEKVYMCEKYALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FO2/c1-33-30-20-14-27(15-21-30)28(9-5-8-24-10-16-29(32)17-11-24)22-25-12-18-31(19-13-25)34-23-26-6-3-2-4-7-26/h2-4,6-7,10-21,28H,5,8-9,22-23H2,1H3.
What are the key properties of 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene?
1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene has a molecular weight of 454.59 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene is sourced from PubChem (CID 67698619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).