1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene

C26H27Cl2FO3 — CID 139636475

IUPAC1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(Cl)cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H27Cl2FO3/c1-17(2)31-25-21(27)13-19(14-22(25)28)26(3,4)16-30-15-18-10-11-23(29)24(12-18)32-20-8-6-5-7-9-20/h5-14,17H,15-16H2,1-4H3
InChIKeyLMIPPEVAPXDCHR-UHFFFAOYSA-N
MW477.40 g/mol
LogP8.21
Rot. Bonds9

About 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene

1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene (PubChem CID 139636475) has the molecular formula C26H27Cl2FO3 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
PubChem CID139636475
Molecular FormulaC26H27Cl2FO3
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(Cl)cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H27Cl2FO3/c1-17(2)31-25-21(27)13-19(14-22(25)28)26(3,4)16-30-15-18-10-11-23(29)24(12-18)32-20-8-6-5-7-9-20/h5-14,17H,15-16H2,1-4H3
InChIKeyLMIPPEVAPXDCHR-UHFFFAOYSA-N
XLogP8.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene?
The IUPAC name of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene (CID 139636475) is 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene.
What is the SMILES notation for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene?
The canonical SMILES for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene is CC(C)Oc1c(Cl)cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene?
The InChIKey is LMIPPEVAPXDCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FO3/c1-17(2)31-25-21(27)13-19(14-22(25)28)26(3,4)16-30-15-18-10-11-23(29)24(12-18)32-20-8-6-5-7-9-20/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene?
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene has a molecular weight of 477.40 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene is sourced from PubChem (CID 139636475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).