[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid

C23H30NO3PS — CID 59202125

IUPAC[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid
SMILESCCCCCCc1ccc(-n2cccc2CCCc2ccc(P(=O)(O)O)s2)cc1
InChIInChI=1S/C23H30NO3PS/c1-2-3-4-5-8-19-12-14-21(15-13-19)24-18-7-10-20(24)9-6-11-22-16-17-23(29-22)28(25,26)27/h7,10,12-18H,2-6,8-9,11H2,1H3,(H2,25,26,27)
InChIKeyKMKTYTLABJQEPY-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.64
Rot. Bonds11

About [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid

[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid (PubChem CID 59202125) has the molecular formula C23H30NO3PS and a molecular weight of 431.54 g/mol. Its IUPAC name is [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid
PubChem CID59202125
Molecular FormulaC23H30NO3PS
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid
SMILESCCCCCCc1ccc(-n2cccc2CCCc2ccc(P(=O)(O)O)s2)cc1
InChIInChI=1S/C23H30NO3PS/c1-2-3-4-5-8-19-12-14-21(15-13-19)24-18-7-10-20(24)9-6-11-22-16-17-23(29-22)28(25,26)27/h7,10,12-18H,2-6,8-9,11H2,1H3,(H2,25,26,27)
InChIKeyKMKTYTLABJQEPY-UHFFFAOYSA-N
XLogP5.64
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
CID 59202128
1-(4-methoxyphenyl)-2-pentylpyrrole
CID 86037398
(4-pentadecylphenyl)phosphonic acid
CID 68995736
2,5-diheptylthiophene
CID 607114
tris(4-nonylphenol);phosphoric acid
CID 71361187
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783614
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
1-(bromomethyl)-2-hexylpyrrole
CID 175000826

Frequently Asked Questions

What is the IUPAC name of [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid?
The IUPAC name of [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid (CID 59202125) is [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid.
What is the SMILES notation for [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid?
The canonical SMILES for [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid is CCCCCCc1ccc(-n2cccc2CCCc2ccc(P(=O)(O)O)s2)cc1.
What is the InChIKey of [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid?
The InChIKey is KMKTYTLABJQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO3PS/c1-2-3-4-5-8-19-12-14-21(15-13-19)24-18-7-10-20(24)9-6-11-22-16-17-23(29-22)28(25,26)27/h7,10,12-18H,2-6,8-9,11H2,1H3,(H2,25,26,27).
What are the key properties of [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid?
[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid has a molecular weight of 431.54 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid is sourced from PubChem (CID 59202125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).