[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

C31H30N2O2 — CID 10813926

IUPAC[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2ccc(C(c3ccccc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C31H30N2O2/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/h3-19,29-35H,1-2H3
InChIKeyXSIRPLXTMMJNRN-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.30
Rot. Bonds7

About [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (PubChem CID 10813926) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
PubChem CID10813926
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2ccc(C(c3ccccc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C31H30N2O2/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/h3-19,29-35H,1-2H3
InChIKeyXSIRPLXTMMJNRN-UHFFFAOYSA-N
XLogP6.30
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (CID 10813926) is [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol 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-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The InChIKey is XSIRPLXTMMJNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/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/h3-19,29-35H,1-2H3.
What are the key properties of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol has a molecular weight of 462.59 g/mol, XLogP of 6.30, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 10813926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).