4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C25H25NO5 — CID 10273561

IUPAC4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCCOc1ccc(C2CC(C(=O)O)Nc3ccc(Oc4ccccc4)cc32)cc1OC
InChIInChI=1S/C25H25NO5/c1-3-30-23-12-9-16(13-24(23)29-2)19-15-22(25(27)28)26-21-11-10-18(14-20(19)21)31-17-7-5-4-6-8-17/h4-14,19,22,26H,3,15H2,1-2H3,(H,27,28)
InChIKeyHCFQWTMRGBBPMO-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.29
Rot. Bonds7

About 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 10273561) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID10273561
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCCOc1ccc(C2CC(C(=O)O)Nc3ccc(Oc4ccccc4)cc32)cc1OC
InChIInChI=1S/C25H25NO5/c1-3-30-23-12-9-16(13-24(23)29-2)19-15-22(25(27)28)26-21-11-10-18(14-20(19)21)31-17-7-5-4-6-8-17/h4-14,19,22,26H,3,15H2,1-2H3,(H,27,28)
InChIKeyHCFQWTMRGBBPMO-UHFFFAOYSA-N
XLogP5.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 10273561) is 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is CCOc1ccc(C2CC(C(=O)O)Nc3ccc(Oc4ccccc4)cc32)cc1OC.
What is the InChIKey of 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is HCFQWTMRGBBPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-3-30-23-12-9-16(13-24(23)29-2)19-15-22(25(27)28)26-21-11-10-18(14-20(19)21)31-17-7-5-4-6-8-17/h4-14,19,22,26H,3,15H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 10273561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).