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

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Related Compounds

4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
CID 25158709
4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166626834
4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166629160
4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166635490
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825
Bimetopyrol
CID 198088
2-(p-Hydroxybenzyl)prodigiosin
CID 102030980
4-[(1R)-1-(4-fluorophenyl)-1-(5-methyl-1H-pyrrol-2-yl)ethyl]phenol
CID 134953677
3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol
CID 134953679
N-cyclohexyl-1-[3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]methanimine;hydrochloride
CID 177648175
N-cyclopentyl-1-[3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]methanimine;hydrochloride
CID 177649894
N-cyclooctyl-1-[3,4-diethyl-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]methanimine
CID 178293192

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).