1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene

C34H45FO — CID 71119826

IUPAC1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene
SMILESCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(OCC(C)C(C)(C)C)c(C)c3)cc2C)cc1F
InChIInChI=1S/C34H45FO/c1-10-26-13-14-27(21-31(26)35)30-17-15-28(19-23(30)4)34(11-2,12-3)29-16-18-32(24(5)20-29)36-22-25(6)33(7,8)9/h13-21,25H,10-12,22H2,1-9H3
InChIKeyDKDQHERNUFDGKV-UHFFFAOYSA-N
MW488.73 g/mol
LogP9.84
Rot. Bonds9

About 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene

1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene (PubChem CID 71119826) has the molecular formula C34H45FO and a molecular weight of 488.73 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene
PubChem CID71119826
Molecular FormulaC34H45FO
Molecular Weight488.73 g/mol
Exact Mass488.35
IUPAC Name1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene
SMILESCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(OCC(C)C(C)(C)C)c(C)c3)cc2C)cc1F
InChIInChI=1S/C34H45FO/c1-10-26-13-14-27(21-31(26)35)30-17-15-28(19-23(30)4)34(11-2,12-3)29-16-18-32(24(5)20-29)36-22-25(6)33(7,8)9/h13-21,25H,10-12,22H2,1-9H3
InChIKeyDKDQHERNUFDGKV-UHFFFAOYSA-N
XLogP9.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene?
The IUPAC name of 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene (CID 71119826) is 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene?
The canonical SMILES for 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene is CCc1ccc(-c2ccc(C(CC)(CC)c3ccc(OCC(C)C(C)(C)C)c(C)c3)cc2C)cc1F.
What is the InChIKey of 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene?
The InChIKey is DKDQHERNUFDGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FO/c1-10-26-13-14-27(21-31(26)35)30-17-15-28(19-23(30)4)34(11-2,12-3)29-16-18-32(24(5)20-29)36-22-25(6)33(7,8)9/h13-21,25H,10-12,22H2,1-9H3.
What are the key properties of 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene?
1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene has a molecular weight of 488.73 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]phenyl]benzene is sourced from PubChem (CID 71119826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).