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

C27H32ClN3O2 — CID 166635490

IUPAC4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C27H31N3O2.ClH/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19;/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3;1H/b26-16-;
InChIKeyZZJFGLRZGHOECM-JCCIBZBCSA-N
MW466.03 g/mol
LogP6.48
Rot. Bonds9

About 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

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 (PubChem CID 166635490) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
PubChem CID166635490
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C27H31N3O2.ClH/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19;/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3;1H/b26-16-;
InChIKeyZZJFGLRZGHOECM-JCCIBZBCSA-N
XLogP6.48
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl.
What is the InChIKey of 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?
The InChIKey is ZZJFGLRZGHOECM-JCCIBZBCSA-N. The full InChI is InChI=1S/C27H31N3O2.ClH/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19;/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3;1H/b26-16-;.
What are the key properties of 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?
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 has a molecular weight of 466.03 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166635490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).