4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile

C32H25N3O4 — CID 122366571

IUPAC4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)c2ccc(C(c3ccc(C#N)cc3)c3ccc(C(=O)c4ccc(OC)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C32H25N3O4/c1-38-24-11-7-22(8-12-24)31(36)28-17-15-26(34-28)30(21-5-3-20(19-33)4-6-21)27-16-18-29(35-27)32(37)23-9-13-25(39-2)14-10-23/h3-18,30,34-35H,1-2H3
InChIKeyRLXQBVCNOXUXDT-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.87
Rot. Bonds9

About 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile

4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile (PubChem CID 122366571) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
PubChem CID122366571
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)c2ccc(C(c3ccc(C#N)cc3)c3ccc(C(=O)c4ccc(OC)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C32H25N3O4/c1-38-24-11-7-22(8-12-24)31(36)28-17-15-26(34-28)30(21-5-3-20(19-33)4-6-21)27-16-18-29(35-27)32(37)23-9-13-25(39-2)14-10-23/h3-18,30,34-35H,1-2H3
InChIKeyRLXQBVCNOXUXDT-UHFFFAOYSA-N
XLogP5.87
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
CID 10579447
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 10674222
4-methoxy(13C)benzonitrile
CID 175991125
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
CID 53417893
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55583644

Frequently Asked Questions

What is the IUPAC name of 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile (CID 122366571) is 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile is COc1ccc(C(=O)c2ccc(C(c3ccc(C#N)cc3)c3ccc(C(=O)c4ccc(OC)cc4)[nH]3)[nH]2)cc1.
What is the InChIKey of 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile?
The InChIKey is RLXQBVCNOXUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O4/c1-38-24-11-7-22(8-12-24)31(36)28-17-15-26(34-28)30(21-5-3-20(19-33)4-6-21)27-16-18-29(35-27)32(37)23-9-13-25(39-2)14-10-23/h3-18,30,34-35H,1-2H3.
What are the key properties of 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile?
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile has a molecular weight of 515.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 122366571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).