1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene

C29H25BrClF — CID 90994033

IUPAC1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene
SMILESCc1ccc(Cc2c(Cl)cccc2C(Cc2ccc(F)cc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H25BrClF/c1-20-5-7-23(8-6-20)19-28-27(3-2-4-29(28)31)24(17-21-9-13-25(30)14-10-21)18-22-11-15-26(32)16-12-22/h2-16,24H,17-19H2,1H3
InChIKeyWWNCAXKVUUABKZ-UHFFFAOYSA-N
MW507.87 g/mol
LogP8.71
Rot. Bonds7

About 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene

1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene (PubChem CID 90994033) has the molecular formula C29H25BrClF and a molecular weight of 507.87 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene
PubChem CID90994033
Molecular FormulaC29H25BrClF
Molecular Weight507.87 g/mol
Exact Mass506.08
IUPAC Name1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene
SMILESCc1ccc(Cc2c(Cl)cccc2C(Cc2ccc(F)cc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H25BrClF/c1-20-5-7-23(8-6-20)19-28-27(3-2-4-29(28)31)24(17-21-9-13-25(30)14-10-21)18-22-11-15-26(32)16-12-22/h2-16,24H,17-19H2,1H3
InChIKeyWWNCAXKVUUABKZ-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene?
The IUPAC name of 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene (CID 90994033) is 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene.
What is the SMILES notation for 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene?
The canonical SMILES for 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene is Cc1ccc(Cc2c(Cl)cccc2C(Cc2ccc(F)cc2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene?
The InChIKey is WWNCAXKVUUABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClF/c1-20-5-7-23(8-6-20)19-28-27(3-2-4-29(28)31)24(17-21-9-13-25(30)14-10-21)18-22-11-15-26(32)16-12-22/h2-16,24H,17-19H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene?
1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene has a molecular weight of 507.87 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-3-(4-fluorophenyl)propan-2-yl]-3-chloro-2-[(4-methylphenyl)methyl]benzene is sourced from PubChem (CID 90994033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).