(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride

C31H40ClN3O — CID 135484060

IUPAC(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
SMILESCCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OCc2ccccc2)[nH]1.Cl
InChIInChI=1S/C31H39N3O.ClH/c1-2-3-4-5-6-7-8-9-13-17-26-19-20-27(33-26)22-30-31(35-24-25-15-11-10-12-16-25)23-29(34-30)28-18-14-21-32-28;/h10-12,14-16,18-23,32-33H,2-9,13,17,24H2,1H3;1H/b30-22-;
InChIKeyODJQLZRYBXCIPR-VDFJEELKSA-N
MW506.13 g/mol
LogP8.78
Rot. Bonds15

About (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride

(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride (PubChem CID 135484060) has the molecular formula C31H40ClN3O and a molecular weight of 506.13 g/mol. Its IUPAC name is (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride.

Molecular Properties

Compound Name(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
PubChem CID135484060
Molecular FormulaC31H40ClN3O
Molecular Weight506.13 g/mol
Exact Mass505.29
IUPAC Name(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
SMILESCCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OCc2ccccc2)[nH]1.Cl
InChIInChI=1S/C31H39N3O.ClH/c1-2-3-4-5-6-7-8-9-13-17-26-19-20-27(33-26)22-30-31(35-24-25-15-11-10-12-16-25)23-29(34-30)28-18-14-21-32-28;/h10-12,14-16,18-23,32-33H,2-9,13,17,24H2,1H3;1H/b30-22-;
InChIKeyODJQLZRYBXCIPR-VDFJEELKSA-N
XLogP8.78
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.13
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The IUPAC name of (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride (CID 135484060) is (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride.
What is the SMILES notation for (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The canonical SMILES for (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride is CCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OCc2ccccc2)[nH]1.Cl.
What is the InChIKey of (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The InChIKey is ODJQLZRYBXCIPR-VDFJEELKSA-N. The full InChI is InChI=1S/C31H39N3O.ClH/c1-2-3-4-5-6-7-8-9-13-17-26-19-20-27(33-26)22-30-31(35-24-25-15-11-10-12-16-25)23-29(34-30)28-18-14-21-32-28;/h10-12,14-16,18-23,32-33H,2-9,13,17,24H2,1H3;1H/b30-22-;.
What are the key properties of (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride has a molecular weight of 506.13 g/mol, XLogP of 8.78, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride is sourced from PubChem (CID 135484060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).