3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid

C33H33NO8 — CID 52943235

IUPAC3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid
SMILESCCCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIInChI=1S/C33H33NO8/c1-3-5-6-12-40-24-10-11-27-25(17-24)31(35)26(14-20-8-7-9-22(13-20)32(36)37)30(33(38)39)34(27)18-23-16-29-28(41-19-42-29)15-21(23)4-2/h7-11,13,15-17H,3-6,12,14,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyUKUDNNUJALQAMV-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.90
Rot. Bonds12

About 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid (PubChem CID 52943235) has the molecular formula C33H33NO8 and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid
PubChem CID52943235
Molecular FormulaC33H33NO8
Molecular Weight571.63 g/mol
Exact Mass571.22
IUPAC Name3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid
SMILESCCCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIInChI=1S/C33H33NO8/c1-3-5-6-12-40-24-10-11-27-25(17-24)31(35)26(14-20-8-7-9-22(13-20)32(36)37)30(33(38)39)34(27)18-23-16-29-28(41-19-42-29)15-21(23)4-2/h7-11,13,15-17H,3-6,12,14,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyUKUDNNUJALQAMV-UHFFFAOYSA-N
XLogP5.90
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid?
The IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid (CID 52943235) is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid?
The canonical SMILES for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid is CCCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2.
What is the InChIKey of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid?
The InChIKey is UKUDNNUJALQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO8/c1-3-5-6-12-40-24-10-11-27-25(17-24)31(35)26(14-20-8-7-9-22(13-20)32(36)37)30(33(38)39)34(27)18-23-16-29-28(41-19-42-29)15-21(23)4-2/h7-11,13,15-17H,3-6,12,14,18-19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid?
3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid has a molecular weight of 571.63 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-pentoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 52943235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).