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

C30H27NO8 — CID 52943105

IUPAC3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIInChI=1S/C30H27NO8/c1-3-18-12-25-26(39-16-38-25)13-20(18)15-31-24-9-8-21(37-4-2)14-22(24)28(32)23(27(31)30(35)36)11-17-6-5-7-19(10-17)29(33)34/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyUWVSLXNFMJFARF-UHFFFAOYSA-N
MW529.55 g/mol
LogP4.73
Rot. Bonds9

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

3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid (PubChem CID 52943105) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
PubChem CID52943105
Molecular FormulaC30H27NO8
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIInChI=1S/C30H27NO8/c1-3-18-12-25-26(39-16-38-25)13-20(18)15-31-24-9-8-21(37-4-2)14-22(24)28(32)23(27(31)30(35)36)11-17-6-5-7-19(10-17)29(33)34/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyUWVSLXNFMJFARF-UHFFFAOYSA-N
XLogP4.73
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid (CID 52943105) is 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid is CCOc1ccc2c(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]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid?
The InChIKey is UWVSLXNFMJFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-3-18-12-25-26(39-16-38-25)13-20(18)15-31-24-9-8-21(37-4-2)14-22(24)28(32)23(27(31)30(35)36)11-17-6-5-7-19(10-17)29(33)34/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid?
3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxyphenyl)methyl]-6-ethoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 52943105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).