[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

C26H29BrN2O — CID 142185546

IUPAC[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESC=C(Br)N/C(=C\CC)C(c1ccc(C)cc1)c1ccc(C(O)c2ccc(C)cc2)[nH]1
InChIInChI=1S/C26H29BrN2O/c1-5-6-22(28-19(4)27)25(20-11-7-17(2)8-12-20)23-15-16-24(29-23)26(30)21-13-9-18(3)10-14-21/h6-16,25-26,28-30H,4-5H2,1-3H3/b22-6-
InChIKeyKORWYZRUFQPYLL-HCDFXORVSA-N
MW465.44 g/mol
LogP6.59
Rot. Bonds8

About [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (PubChem CID 142185546) has the molecular formula C26H29BrN2O and a molecular weight of 465.44 g/mol. Its IUPAC name is [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
PubChem CID142185546
Molecular FormulaC26H29BrN2O
Molecular Weight465.44 g/mol
Exact Mass464.15
IUPAC Name[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESC=C(Br)N/C(=C\CC)C(c1ccc(C)cc1)c1ccc(C(O)c2ccc(C)cc2)[nH]1
InChIInChI=1S/C26H29BrN2O/c1-5-6-22(28-19(4)27)25(20-11-7-17(2)8-12-20)23-15-16-24(29-23)26(30)21-13-9-18(3)10-14-21/h6-16,25-26,28-30H,4-5H2,1-3H3/b22-6-
InChIKeyKORWYZRUFQPYLL-HCDFXORVSA-N
XLogP6.59
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 15297737
[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 10650481
(4-methylphenyl)-[5-[(4-methylphenyl)-thiophen-2-ylmethyl]-1H-pyrrol-2-yl]methanol
CID 101000493
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methylpent-2-enamide
CID 71888657
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
1-(4-methylphenyl)prop-2-en-1-ol
CID 10931590
1-methyl-4-[1-(4-methylphenyl)-2-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)prop-2-enyl]benzene
CID 10808216
[2-hydroxy-2-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 70388302
1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene
CID 134884797
(1R)-2-(ethylamino)-1-(4-methylphenyl)ethanol
CID 39237107

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (CID 142185546) is [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is C=C(Br)N/C(=C\CC)C(c1ccc(C)cc1)c1ccc(C(O)c2ccc(C)cc2)[nH]1.
What is the InChIKey of [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The InChIKey is KORWYZRUFQPYLL-HCDFXORVSA-N. The full InChI is InChI=1S/C26H29BrN2O/c1-5-6-22(28-19(4)27)25(20-11-7-17(2)8-12-20)23-15-16-24(29-23)26(30)21-13-9-18(3)10-14-21/h6-16,25-26,28-30H,4-5H2,1-3H3/b22-6-.
What are the key properties of [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
[5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol has a molecular weight of 465.44 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(1-bromoethenylamino)-1-(4-methylphenyl)pent-2-enyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 142185546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).