5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole

C23H28BrNO — CID 142175422

IUPAC5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESCCOC1=CC(C(C)(C)C)=CC=C(C2CCC(c3ccccc3Br)=N2)C1
InChIInChI=1S/C23H28BrNO/c1-5-26-18-14-16(10-11-17(15-18)23(2,3)4)21-12-13-22(25-21)19-8-6-7-9-20(19)24/h6-11,15,21H,5,12-14H2,1-4H3
InChIKeyQHAMLHZEQGVTFA-UHFFFAOYSA-N
MW414.39 g/mol
LogP6.62
Rot. Bonds4

About 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole

5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole (PubChem CID 142175422) has the molecular formula C23H28BrNO and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole
PubChem CID142175422
Molecular FormulaC23H28BrNO
Molecular Weight414.39 g/mol
Exact Mass413.14
IUPAC Name5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESCCOC1=CC(C(C)(C)C)=CC=C(C2CCC(c3ccccc3Br)=N2)C1
InChIInChI=1S/C23H28BrNO/c1-5-26-18-14-16(10-11-17(15-18)23(2,3)4)21-12-13-22(25-21)19-8-6-7-9-20(19)24/h6-11,15,21H,5,12-14H2,1-4H3
InChIKeyQHAMLHZEQGVTFA-UHFFFAOYSA-N
XLogP6.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-Bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909645

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole (CID 142175422) is 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole is CCOC1=CC(C(C)(C)C)=CC=C(C2CCC(c3ccccc3Br)=N2)C1.
What is the InChIKey of 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The InChIKey is QHAMLHZEQGVTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO/c1-5-26-18-14-16(10-11-17(15-18)23(2,3)4)21-12-13-22(25-21)19-8-6-7-9-20(19)24/h6-11,15,21H,5,12-14H2,1-4H3.
What are the key properties of 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole?
5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole has a molecular weight of 414.39 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142175422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).