2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C20H25N2O3P — CID 58763687

IUPAC2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESCCOP(=O)(Cc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1)OCC
InChIInChI=1S/C20H25N2O3P/c1-3-24-26(23,25-4-2)15-16-9-11-17(12-10-16)20(18-7-5-13-21-18)19-8-6-14-22-19/h5-14,20-22H,3-4,15H2,1-2H3
InChIKeyRPYJLUJCTUVKIV-UHFFFAOYSA-N
MW372.41 g/mol
LogP5.29
Rot. Bonds9

About 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 58763687) has the molecular formula C20H25N2O3P and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID58763687
Molecular FormulaC20H25N2O3P
Molecular Weight372.41 g/mol
Exact Mass372.16
IUPAC Name2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESCCOP(=O)(Cc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1)OCC
InChIInChI=1S/C20H25N2O3P/c1-3-24-26(23,25-4-2)15-16-9-11-17(12-10-16)20(18-7-5-13-21-18)19-8-6-14-22-19/h5-14,20-22H,3-4,15H2,1-2H3
InChIKeyRPYJLUJCTUVKIV-UHFFFAOYSA-N
XLogP5.29
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole
CID 89297003
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500856
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
tert-butyl-[[4-(diethoxyphosphorylmethyl)phenyl]methoxy]-dimethylsilane
CID 42600508
1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene
CID 10740436
1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene
CID 87704919
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
CID 88742427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 58763687) is 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is CCOP(=O)(Cc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1)OCC.
What is the InChIKey of 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is RPYJLUJCTUVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O3P/c1-3-24-26(23,25-4-2)15-16-9-11-17(12-10-16)20(18-7-5-13-21-18)19-8-6-14-22-19/h5-14,20-22H,3-4,15H2,1-2H3.
What are the key properties of 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 372.41 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 58763687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).