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

C31H26N2O2 — CID 11411371

IUPAC[5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)27-18-16-25(32-27)29(22-6-4-3-5-7-22)26-17-19-28(33-26)31(35)24-14-10-21(2)11-15-24/h3-19,29,32-33H,1-2H3
InChIKeyMPXJABQSGQEISL-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.60
Rot. Bonds7

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

[5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 11411371) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID11411371
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name[5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)27-18-16-25(32-27)29(22-6-4-3-5-7-22)26-17-19-28(33-26)31(35)24-14-10-21(2)11-15-24/h3-19,29,32-33H,1-2H3
InChIKeyMPXJABQSGQEISL-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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Frequently Asked Questions

What is the IUPAC name of [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (CID 11411371) is [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C(=O)c4ccc(C)cc4)[nH]3)[nH]2)cc1.
What is the InChIKey of [5-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is MPXJABQSGQEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-20-8-12-23(13-9-20)30(34)27-18-16-25(32-27)29(22-6-4-3-5-7-22)26-17-19-28(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-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
[5-[[5-(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-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 11411371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).