3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid

C30H33NO7 — CID 14977898

IUPAC3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCOc1ccc(CCCCCCOc2ccc(CC(O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H33NO7/c1-37-25-13-10-21(11-14-25)7-4-2-3-5-18-38-28-16-12-24(31-26(28)15-17-29(33)34)20-27(32)22-8-6-9-23(19-22)30(35)36/h6,8-17,19,27,32H,2-5,7,18,20H2,1H3,(H,33,34)(H,35,36)/b17-15+
InChIKeyULDKFHAEAGUNAW-BMRADRMJSA-N
MW519.59 g/mol
LogP5.34
Rot. Bonds15

About 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid

3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid (PubChem CID 14977898) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid
PubChem CID14977898
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCOc1ccc(CCCCCCOc2ccc(CC(O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H33NO7/c1-37-25-13-10-21(11-14-25)7-4-2-3-5-18-38-28-16-12-24(31-26(28)15-17-29(33)34)20-27(32)22-8-6-9-23(19-22)30(35)36/h6,8-17,19,27,32H,2-5,7,18,20H2,1H3,(H,33,34)(H,35,36)/b17-15+
InChIKeyULDKFHAEAGUNAW-BMRADRMJSA-N
XLogP5.34
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid (CID 14977898) is 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid is COc1ccc(CCCCCCOc2ccc(CC(O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The InChIKey is ULDKFHAEAGUNAW-BMRADRMJSA-N. The full InChI is InChI=1S/C30H33NO7/c1-37-25-13-10-21(11-14-25)7-4-2-3-5-18-38-28-16-12-24(31-26(28)15-17-29(33)34)20-27(32)22-8-6-9-23(19-22)30(35)36/h6,8-17,19,27,32H,2-5,7,18,20H2,1H3,(H,33,34)(H,35,36)/b17-15+.
What are the key properties of 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid has a molecular weight of 519.59 g/mol, XLogP of 5.34, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(E)-2-carboxyethenyl]-5-[6-(4-methoxyphenyl)hexoxy]-2-pyridinyl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 14977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).