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

C28H34ClN3O2 — CID 166629160

IUPAC4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C28H33N3O2.ClH/c1-4-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-3)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32)13-10-20;/h9-14,16-18,29-30,32H,4-8,15H2,1-3H3;1H/b27-17-;
InChIKeyQBWWXSMTNSJPCL-OWQUTOFXSA-N
MW480.05 g/mol
LogP6.87
Rot. Bonds10

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

4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (PubChem CID 166629160) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[[5-[(5Z)-5-[(4-hexyl-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-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
PubChem CID166629160
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C28H33N3O2.ClH/c1-4-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-3)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32)13-10-20;/h9-14,16-18,29-30,32H,4-8,15H2,1-3H3;1H/b27-17-;
InChIKeyQBWWXSMTNSJPCL-OWQUTOFXSA-N
XLogP6.87
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

CID 25158709
CID 25158709
CID 166626834
CID 166626834
CID 166628638
CID 166628638
CID 166635490
CID 166635490
CID 166635825
CID 166635825
CID 102030980
CID 102030980
CID 134953677
CID 134953677
CID 134953679
CID 134953679
CID 177649894
CID 177649894
CID 177650107
CID 177650107
CID 177650228
CID 177650228
CID 417161
CID 417161

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5Z)-5-[(4-hexyl-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-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (CID 166629160) is 4-[[5-[(5Z)-5-[(4-hexyl-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-hexyl-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-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is CCCCCCc1cc(/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-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The InChIKey is QBWWXSMTNSJPCL-OWQUTOFXSA-N. The full InChI is InChI=1S/C28H33N3O2.ClH/c1-4-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-3)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32)13-10-20;/h9-14,16-18,29-30,32H,4-8,15H2,1-3H3;1H/b27-17-;.
What are the key properties of 4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 6.87, 10 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-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 166629160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).