3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol

C34H31NO6 — CID 58892557

IUPAC3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C34H31NO6/c36-18-27(38)20-40-29-12-8-25(9-13-29)35(26-10-14-30(15-11-26)41-21-28(39)19-37)32-17-7-24-5-4-22-2-1-3-23-6-16-31(32)34(24)33(22)23/h1-17,27-28,36-39H,18-21H2
InChIKeyIQVYRGGEXZLRFC-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.52
Rot. Bonds11

About 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol

3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol (PubChem CID 58892557) has the molecular formula C34H31NO6 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol
PubChem CID58892557
Molecular FormulaC34H31NO6
Molecular Weight549.62 g/mol
Exact Mass549.22
IUPAC Name3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C34H31NO6/c36-18-27(38)20-40-29-12-8-25(9-13-29)35(26-10-14-30(15-11-26)41-21-28(39)19-37)32-17-7-24-5-4-22-2-1-3-23-6-16-31(32)34(24)33(22)23/h1-17,27-28,36-39H,18-21H2
InChIKeyIQVYRGGEXZLRFC-UHFFFAOYSA-N
XLogP5.52
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol (CID 58892557) is 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol?
The InChIKey is IQVYRGGEXZLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO6/c36-18-27(38)20-40-29-12-8-25(9-13-29)35(26-10-14-30(15-11-26)41-21-28(39)19-37)32-17-7-24-5-4-22-2-1-3-23-6-16-31(32)34(24)33(22)23/h1-17,27-28,36-39H,18-21H2.
What are the key properties of 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol?
3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol has a molecular weight of 549.62 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 58892557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).