2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole

C27H31N3O2 — CID 152780873

IUPAC2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCOC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1
InChIInChI=1S/C27H31N3O2/c1-2-17-32-27-20-25(24-13-9-16-28-24)30-26(27)19-22-15-14-21(29-22)10-5-4-8-18-31-23-11-6-3-7-12-23/h3,6-7,9,11-16,19-20,28-29H,2,4-5,8,10,17-18H2,1H3
InChIKeyUNFXABMUWLXIGA-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.29
Rot. Bonds12

About 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole

2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole (PubChem CID 152780873) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole.

Molecular Properties

Compound Name2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
PubChem CID152780873
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCOC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1
InChIInChI=1S/C27H31N3O2/c1-2-17-32-27-20-25(24-13-9-16-28-24)30-26(27)19-22-15-14-21(29-22)10-5-4-8-18-31-23-11-6-3-7-12-23/h3,6-7,9,11-16,19-20,28-29H,2,4-5,8,10,17-18H2,1H3
InChIKeyUNFXABMUWLXIGA-UHFFFAOYSA-N
XLogP6.29
TPSA62.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 136834288
3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride
CID 172851640
(2Z)-2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135704039
(2Z)-4-ethyl-3-methyl-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 145180858
(2Z)-3-methoxy-2-[(5-methyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 145180865
(2Z)-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrol-3-one
CID 10714765
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
pentoxybenzene;undecane
CID 174778179
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,3-dimethylindole
CID 136655899
2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 86049611

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole?
The IUPAC name of 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole (CID 152780873) is 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole.
What is the SMILES notation for 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole?
The canonical SMILES for 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole is CCCOC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1.
What is the InChIKey of 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole?
The InChIKey is UNFXABMUWLXIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-2-17-32-27-20-25(24-13-9-16-28-24)30-26(27)19-22-15-14-21(29-22)10-5-4-8-18-31-23-11-6-3-7-12-23/h3,6-7,9,11-16,19-20,28-29H,2,4-5,8,10,17-18H2,1H3.
What are the key properties of 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole?
2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole has a molecular weight of 429.56 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole is sourced from PubChem (CID 152780873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).