[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

C27H29BrN2O2 — CID 69448785

IUPAC[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(C=Cc3ccccc3Br)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C27H29BrN2O2/c1-17(2)15-25-23(16-29-27(31)32)26(21-11-9-18(3)10-12-21)22(19(4)30-25)14-13-20-7-5-6-8-24(20)28/h5-14,17,29H,15-16H2,1-4H3,(H,31,32)
InChIKeyXUGOOJKDGPAVRT-UHFFFAOYSA-N
MW493.45 g/mol
LogP7.26
Rot. Bonds7

About [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 69448785) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
PubChem CID69448785
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(C=Cc3ccccc3Br)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C27H29BrN2O2/c1-17(2)15-25-23(16-29-27(31)32)26(21-11-9-18(3)10-12-21)22(19(4)30-25)14-13-20-7-5-6-8-24(20)28/h5-14,17,29H,15-16H2,1-4H3,(H,31,32)
InChIKeyXUGOOJKDGPAVRT-UHFFFAOYSA-N
XLogP7.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (CID 69448785) is [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(C=Cc3ccccc3Br)c(C)nc(CC(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is XUGOOJKDGPAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-17(2)15-25-23(16-29-27(31)32)26(21-11-9-18(3)10-12-21)22(19(4)30-25)14-13-20-7-5-6-8-24(20)28/h5-14,17,29H,15-16H2,1-4H3,(H,31,32).
What are the key properties of [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 493.45 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 69448785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).