1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene

C23H20BrFO — CID 170744399

IUPAC1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene
SMILESCc1cc(-c2cc(C3CC3)ccc2F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H20BrFO/c1-15-11-19(20-12-18(17-7-8-17)9-10-22(20)25)21(24)13-23(15)26-14-16-5-3-2-4-6-16/h2-6,9-13,17H,7-8,14H2,1H3
InChIKeyTUJLRLWWYPSDKB-UHFFFAOYSA-N
MW411.31 g/mol
LogP7.02
Rot. Bonds5

About 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene

1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene (PubChem CID 170744399) has the molecular formula C23H20BrFO and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene
PubChem CID170744399
Molecular FormulaC23H20BrFO
Molecular Weight411.31 g/mol
Exact Mass410.07
IUPAC Name1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene
SMILESCc1cc(-c2cc(C3CC3)ccc2F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H20BrFO/c1-15-11-19(20-12-18(17-7-8-17)9-10-22(20)25)21(24)13-23(15)26-14-16-5-3-2-4-6-16/h2-6,9-13,17H,7-8,14H2,1H3
InChIKeyTUJLRLWWYPSDKB-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene?
The IUPAC name of 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene (CID 170744399) is 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene is Cc1cc(-c2cc(C3CC3)ccc2F)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene?
The InChIKey is TUJLRLWWYPSDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFO/c1-15-11-19(20-12-18(17-7-8-17)9-10-22(20)25)21(24)13-23(15)26-14-16-5-3-2-4-6-16/h2-6,9-13,17H,7-8,14H2,1H3.
What are the key properties of 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene?
1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene has a molecular weight of 411.31 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(5-cyclopropyl-2-fluorophenyl)-4-methyl-5-phenylmethoxybenzene is sourced from PubChem (CID 170744399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).