4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride

C26H30ClN3O2 — CID 166628638

IUPAC4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-4-5-6-19-14-21(27-17(19)2)15-25-26(31-3)16-24(29-25)23-12-9-20(28-23)13-18-7-10-22(30)11-8-18;/h7-12,14-16,27-28,30H,4-6,13H2,1-3H3;1H/b25-15-;
InChIKeyVFDWLEKPNOHZMK-WMJMVBMNSA-N
MW452.00 g/mol
LogP6.09
Rot. Bonds8

About 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride

4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (PubChem CID 166628638) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
PubChem CID166628638
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-4-5-6-19-14-21(27-17(19)2)15-25-26(31-3)16-24(29-25)23-12-9-20(28-23)13-18-7-10-22(30)11-8-18;/h7-12,14-16,27-28,30H,4-6,13H2,1-3H3;1H/b25-15-;
InChIKeyVFDWLEKPNOHZMK-WMJMVBMNSA-N
XLogP6.09
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The IUPAC name of 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (CID 166628638) is 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The canonical SMILES for 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is CCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl.
What is the InChIKey of 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The InChIKey is VFDWLEKPNOHZMK-WMJMVBMNSA-N. The full InChI is InChI=1S/C26H29N3O2.ClH/c1-4-5-6-19-14-21(27-17(19)2)15-25-26(31-3)16-24(29-25)23-12-9-20(28-23)13-18-7-10-22(30)11-8-18;/h7-12,14-16,27-28,30H,4-6,13H2,1-3H3;1H/b25-15-;.
What are the key properties of 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 166628638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).