2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid

C29H28O8 — CID 161320154

IUPAC2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid
SMILESCCCc1cc(-c2cc(OCC3CO3)ccc2C(=O)O)ccc1-c1cc(OCC2CO2)ccc1C(=O)O
InChIInChI=1S/C29H28O8/c1-2-3-17-10-18(26-11-19(34-13-21-15-36-21)5-8-24(26)28(30)31)4-7-23(17)27-12-20(35-14-22-16-37-22)6-9-25(27)29(32)33/h4-12,21-22H,2-3,13-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyVKAMVIDBPXCVOO-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.92
Rot. Bonds12

About 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid

2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid (PubChem CID 161320154) has the molecular formula C29H28O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid
PubChem CID161320154
Molecular FormulaC29H28O8
Molecular Weight504.54 g/mol
Exact Mass504.18
IUPAC Name2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid
SMILESCCCc1cc(-c2cc(OCC3CO3)ccc2C(=O)O)ccc1-c1cc(OCC2CO2)ccc1C(=O)O
InChIInChI=1S/C29H28O8/c1-2-3-17-10-18(26-11-19(34-13-21-15-36-21)5-8-24(26)28(30)31)4-7-23(17)27-12-20(35-14-22-16-37-22)6-9-25(27)29(32)33/h4-12,21-22H,2-3,13-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyVKAMVIDBPXCVOO-UHFFFAOYSA-N
XLogP4.92
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid (CID 161320154) is 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid is CCCc1cc(-c2cc(OCC3CO3)ccc2C(=O)O)ccc1-c1cc(OCC2CO2)ccc1C(=O)O.
What is the InChIKey of 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid?
The InChIKey is VKAMVIDBPXCVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8/c1-2-3-17-10-18(26-11-19(34-13-21-15-36-21)5-8-24(26)28(30)31)4-7-23(17)27-12-20(35-14-22-16-37-22)6-9-25(27)29(32)33/h4-12,21-22H,2-3,13-16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid?
2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid has a molecular weight of 504.54 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 161320154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).