1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid

C28H27NO7 — CID 11755275

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC
InChIInChI=1S/C28H27NO7/c1-5-36-21-10-12-23-22(15-21)25(17-6-8-19(33-2)9-7-17)26(28(31)32)27(30)29(23)16-18-14-20(34-3)11-13-24(18)35-4/h6-15H,5,16H2,1-4H3,(H,31,32)
InChIKeyISVPBNDGLYUPNV-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.84
Rot. Bonds9

About 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid

1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid (PubChem CID 11755275) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid
PubChem CID11755275
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC
InChIInChI=1S/C28H27NO7/c1-5-36-21-10-12-23-22(15-21)25(17-6-8-19(33-2)9-7-17)26(28(31)32)27(30)29(23)16-18-14-20(34-3)11-13-24(18)35-4/h6-15H,5,16H2,1-4H3,(H,31,32)
InChIKeyISVPBNDGLYUPNV-UHFFFAOYSA-N
XLogP4.84
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid (CID 11755275) is 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid is CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid?
The InChIKey is ISVPBNDGLYUPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-5-36-21-10-12-23-22(15-21)25(17-6-8-19(33-2)9-7-17)26(28(31)32)27(30)29(23)16-18-14-20(34-3)11-13-24(18)35-4/h6-15H,5,16H2,1-4H3,(H,31,32).
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid?
1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid has a molecular weight of 489.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-4-(4-methoxyphenyl)-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11755275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).