2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid

C31H32N2O5 — CID 11191495

IUPAC2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C31H32N2O5/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35)
InChIKeyACADKXKHGOQNRS-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.11
Rot. Bonds11

About 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid

2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid (PubChem CID 11191495) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
PubChem CID11191495
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C31H32N2O5/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35)
InChIKeyACADKXKHGOQNRS-UHFFFAOYSA-N
XLogP7.11
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.11
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 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid (CID 11191495) is 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid is CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
The InChIKey is ACADKXKHGOQNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-4-10-23-26(16-15-24-28(32-38-29(23)24)21-11-6-5-7-12-21)36-20-9-18-33-19-17-22-25(33)13-8-14-27(22)37-31(2,3)30(34)35/h5-8,11-17,19H,4,9-10,18,20H2,1-3H3,(H,34,35).
What are the key properties of 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid?
2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid has a molecular weight of 512.61 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid is sourced from PubChem (CID 11191495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).