5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene

C30H34F4O — CID 118362464

IUPAC5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene
SMILESCCC(C)c1cc(C)c(C(C)c2cc(C)c(C(F)(F)Oc3cc(C)c(C)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C30H34F4O/c1-9-16(2)23-10-18(4)28(19(5)11-23)22(8)24-12-20(6)29(27(32)14-24)30(33,34)35-25-13-17(3)21(7)26(31)15-25/h10-16,22H,9H2,1-8H3
InChIKeyVHKXBNSXFQKXRQ-UHFFFAOYSA-N
MW486.59 g/mol
LogP9.30
Rot. Bonds7

About 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene

5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene (PubChem CID 118362464) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene
PubChem CID118362464
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene
SMILESCCC(C)c1cc(C)c(C(C)c2cc(C)c(C(F)(F)Oc3cc(C)c(C)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C30H34F4O/c1-9-16(2)23-10-18(4)28(19(5)11-23)22(8)24-12-20(6)29(27(32)14-24)30(33,34)35-25-13-17(3)21(7)26(31)15-25/h10-16,22H,9H2,1-8H3
InChIKeyVHKXBNSXFQKXRQ-UHFFFAOYSA-N
XLogP9.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene?
The IUPAC name of 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene (CID 118362464) is 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene is CCC(C)c1cc(C)c(C(C)c2cc(C)c(C(F)(F)Oc3cc(C)c(C)c(F)c3)c(F)c2)c(C)c1.
What is the InChIKey of 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene?
The InChIKey is VHKXBNSXFQKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O/c1-9-16(2)23-10-18(4)28(19(5)11-23)22(8)24-12-20(6)29(27(32)14-24)30(33,34)35-25-13-17(3)21(7)26(31)15-25/h10-16,22H,9H2,1-8H3.
What are the key properties of 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene?
5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene has a molecular weight of 486.59 g/mol, XLogP of 9.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene is sourced from PubChem (CID 118362464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).