[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

C31H26N2O2 — CID 20820491

IUPAC[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c[nH]c(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)c2)cc1
InChIInChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)25-18-28(32-19-25)29(22-6-4-3-5-7-22)26-16-17-27(33-26)31(35)24-14-10-21(2)11-15-24/h3-19,29,32-33H,1-2H3
InChIKeyIYYOUWLCPHLITH-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.60
Rot. Bonds7

About [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 20820491) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID20820491
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c[nH]c(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)c2)cc1
InChIInChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)25-18-28(32-19-25)29(22-6-4-3-5-7-22)26-16-17-27(33-26)31(35)24-14-10-21(2)11-15-24/h3-19,29,32-33H,1-2H3
InChIKeyIYYOUWLCPHLITH-UHFFFAOYSA-N
XLogP6.60
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
CID 67635923
[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-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 10875625
2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
CID 10928999
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
2-bromo-5-[(4-bromo-1H-pyrrol-2-yl)-(4-methylphenyl)methyl]-1H-pyrrole
CID 23628702
5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
CID 100946928
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 11199842
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (CID 20820491) is [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c[nH]c(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)c2)cc1.
What is the InChIKey of [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is IYYOUWLCPHLITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)25-18-28(32-19-25)29(22-6-4-3-5-7-22)26-16-17-27(33-26)31(35)24-14-10-21(2)11-15-24/h3-19,29,32-33H,1-2H3.
What are the key properties of [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 458.56 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 20820491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).