2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol

C125H123BrN8O11 — CID 157498433

IUPAC2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol
SMILESBrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.C.CC(=O)c1ccc(C)cc1.COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1.COc1ccc(C(=O)CC(C[N+](=O)[O-])c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.O=Cc1ccccc1.Oc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.[N-]=[N+]=NCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1
InChIInChI=1S/C20H20BrNO.C20H20N4O.C18H19NO4.C17H15N.C17H16O2.C16H13NO.C9H10O.C7H6O.CH4/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;21-24-23-12-4-5-13-25-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;1-13-3-5-14(6-4-13)16(12-19(21)22)11-18(20)15-7-9-17(23-2)10-8-15;1-13-7-9-15(10-8-13)17-11-16(12-18-17)14-5-3-2-4-6-14;1-13-3-5-14(6-4-13)7-12-17(18)15-8-10-16(19-2)11-9-15;18-15-8-6-13(7-9-15)16-10-14(11-17-16)12-4-2-1-3-5-12;1-7-3-5-9(6-4-7)8(2)10;8-6-7-4-2-1-3-5-7;/h1-3,6-11,14-15,22H,4-5,12-13H2;1-3,6-11,14-15,22H,4-5,12-13H2;3-10,16H,11-12H2,1-2H3;2-12,18H,1H3;3-12H,1-2H3;1-11,17-18H;3-6H,1-2H3;1-6H;1H4/b;;;;12-7+;;;;
InChIKeyBYCPVCQIRUGGPI-QMRIUCRESA-N
MW1993.31 g/mol
LogP32.30
Rot. Bonds32

About 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol

2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol (PubChem CID 157498433) has the molecular formula C125H123BrN8O11 and a molecular weight of 1993.31 g/mol. Its IUPAC name is 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol.

Molecular Properties

Compound Name2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol
PubChem CID157498433
Molecular FormulaC125H123BrN8O11
Molecular Weight1993.31 g/mol
Exact Mass1990.85
IUPAC Name2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol
SMILESBrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.C.CC(=O)c1ccc(C)cc1.COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1.COc1ccc(C(=O)CC(C[N+](=O)[O-])c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.O=Cc1ccccc1.Oc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.[N-]=[N+]=NCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1
InChIInChI=1S/C20H20BrNO.C20H20N4O.C18H19NO4.C17H15N.C17H16O2.C16H13NO.C9H10O.C7H6O.CH4/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;21-24-23-12-4-5-13-25-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;1-13-3-5-14(6-4-13)16(12-19(21)22)11-18(20)15-7-9-17(23-2)10-8-15;1-13-7-9-15(10-8-13)17-11-16(12-18-17)14-5-3-2-4-6-14;1-13-3-5-14(6-4-13)7-12-17(18)15-8-10-16(19-2)11-9-15;18-15-8-6-13(7-9-15)16-10-14(11-17-16)12-4-2-1-3-5-12;1-7-3-5-9(6-4-7)8(2)10;8-6-7-4-2-1-3-5-7;/h1-3,6-11,14-15,22H,4-5,12-13H2;1-3,6-11,14-15,22H,4-5,12-13H2;3-10,16H,11-12H2,1-2H3;2-12,18H,1H3;3-12H,1-2H3;1-11,17-18H;3-6H,1-2H3;1-6H;1H4/b;;;;12-7+;;;;
InChIKeyBYCPVCQIRUGGPI-QMRIUCRESA-N
XLogP32.30
TPSA280.49 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.31
LogP ≤ 532.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol?
The IUPAC name of 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol (CID 157498433) is 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol.
What is the SMILES notation for 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol?
The canonical SMILES for 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol is BrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.C.CC(=O)c1ccc(C)cc1.COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1.COc1ccc(C(=O)CC(C[N+](=O)[O-])c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.O=Cc1ccccc1.Oc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.[N-]=[N+]=NCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.
What is the InChIKey of 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol?
The InChIKey is BYCPVCQIRUGGPI-QMRIUCRESA-N. The full InChI is InChI=1S/C20H20BrNO.C20H20N4O.C18H19NO4.C17H15N.C17H16O2.C16H13NO.C9H10O.C7H6O.CH4/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;21-24-23-12-4-5-13-25-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16;1-13-3-5-14(6-4-13)16(12-19(21)22)11-18(20)15-7-9-17(23-2)10-8-15;1-13-7-9-15(10-8-13)17-11-16(12-18-17)14-5-3-2-4-6-14;1-13-3-5-14(6-4-13)7-12-17(18)15-8-10-16(19-2)11-9-15;18-15-8-6-13(7-9-15)16-10-14(11-17-16)12-4-2-1-3-5-12;1-7-3-5-9(6-4-7)8(2)10;8-6-7-4-2-1-3-5-7;/h1-3,6-11,14-15,22H,4-5,12-13H2;1-3,6-11,14-15,22H,4-5,12-13H2;3-10,16H,11-12H2,1-2H3;2-12,18H,1H3;3-12H,1-2H3;1-11,17-18H;3-6H,1-2H3;1-6H;1H4/b;;;;12-7+;;;;.
What are the key properties of 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol?
2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol has a molecular weight of 1993.31 g/mol, XLogP of 32.30, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-azidobutoxy)phenyl]-4-phenyl-1H-pyrrole;benzaldehyde;2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole;methane;1-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrobutan-1-one;(E)-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-4-phenyl-1H-pyrrole;4-(4-phenyl-1H-pyrrol-2-yl)phenol is sourced from PubChem (CID 157498433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).