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

C31H29NO8 — CID 42630531

IUPAC3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid
SMILESCCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)C)ccc31)OCO2
InChIInChI=1S/C31H29NO8/c1-4-19-12-26-27(39-16-38-26)13-21(19)15-32-25-9-8-22(40-17(2)3)14-23(25)29(33)24(28(32)31(36)37)11-18-6-5-7-20(10-18)30(34)35/h5-10,12-14,17H,4,11,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyWAOUMQDGIOSVAF-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.12
Rot. Bonds9

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

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid (PubChem CID 42630531) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid
PubChem CID42630531
Molecular FormulaC31H29NO8
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid
SMILESCCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)C)ccc31)OCO2
InChIInChI=1S/C31H29NO8/c1-4-19-12-26-27(39-16-38-26)13-21(19)15-32-25-9-8-22(40-17(2)3)14-23(25)29(33)24(28(32)31(36)37)11-18-6-5-7-20(10-18)30(34)35/h5-10,12-14,17H,4,11,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyWAOUMQDGIOSVAF-UHFFFAOYSA-N
XLogP5.12
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.12
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]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid?
The IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid (CID 42630531) is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-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-propan-2-yloxyquinoline-2-carboxylic acid?
The canonical SMILES for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid is CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)C)ccc31)OCO2.
What is the InChIKey of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid?
The InChIKey is WAOUMQDGIOSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO8/c1-4-19-12-26-27(39-16-38-26)13-21(19)15-32-25-9-8-22(40-17(2)3)14-23(25)29(33)24(28(32)31(36)37)11-18-6-5-7-20(10-18)30(34)35/h5-10,12-14,17H,4,11,15-16H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid?
3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid has a molecular weight of 543.57 g/mol, XLogP of 5.12, 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]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-propan-2-yloxyquinoline-2-carboxylic acid is sourced from PubChem (CID 42630531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).