1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene

C27H31FO2 — CID 21269666

IUPAC1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene
SMILESCOC(C)c1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H31FO2/c1-20(29-4)22-13-15-23(16-14-22)27(2,3)18-8-9-21-12-17-25(28)26(19-21)30-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3
InChIKeyRTTRCLCQFFNOGQ-UHFFFAOYSA-N
MW406.54 g/mol
LogP7.63
Rot. Bonds9

About 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene

1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene (PubChem CID 21269666) has the molecular formula C27H31FO2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene
PubChem CID21269666
Molecular FormulaC27H31FO2
Molecular Weight406.54 g/mol
Exact Mass406.23
IUPAC Name1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene
SMILESCOC(C)c1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H31FO2/c1-20(29-4)22-13-15-23(16-14-22)27(2,3)18-8-9-21-12-17-25(28)26(19-21)30-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3
InChIKeyRTTRCLCQFFNOGQ-UHFFFAOYSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene (CID 21269666) is 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene is COC(C)c1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene?
The InChIKey is RTTRCLCQFFNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO2/c1-20(29-4)22-13-15-23(16-14-22)27(2,3)18-8-9-21-12-17-25(28)26(19-21)30-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3.
What are the key properties of 1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene?
1-fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene has a molecular weight of 406.54 g/mol, XLogP of 7.63, 9 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-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene is sourced from PubChem (CID 21269666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).