propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate

C26H31NO5S — CID 174754420

IUPACpropan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(C(OCC2=NC(=O)C=C2)c2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=1S/C26H31NO5S/c1-4-5-6-7-21(28)18-8-10-19(11-9-18)25(31-16-20-12-15-24(29)27-20)22-13-14-23(33-22)26(30)32-17(2)3/h8-15,17,21,25,28H,4-7,16H2,1-3H3
InChIKeyRDOGECGRQQNOSC-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.57
Rot. Bonds12

About propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate

propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate (PubChem CID 174754420) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
PubChem CID174754420
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Namepropan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(C(OCC2=NC(=O)C=C2)c2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=1S/C26H31NO5S/c1-4-5-6-7-21(28)18-8-10-19(11-9-18)25(31-16-20-12-15-24(29)27-20)22-13-14-23(33-22)26(30)32-17(2)3/h8-15,17,21,25,28H,4-7,16H2,1-3H3
InChIKeyRDOGECGRQQNOSC-UHFFFAOYSA-N
XLogP5.57
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate (CID 174754420) is propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(C(OCC2=NC(=O)C=C2)c2ccc(C(=O)OC(C)C)s2)cc1.
What is the InChIKey of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?
The InChIKey is RDOGECGRQQNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-4-5-6-7-21(28)18-8-10-19(11-9-18)25(31-16-20-12-15-24(29)27-20)22-13-14-23(33-22)26(30)32-17(2)3/h8-15,17,21,25,28H,4-7,16H2,1-3H3.
What are the key properties of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?
propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 174754420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).