5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C24H21Cl2NO4 — CID 22745097

IUPAC5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(C2c3c(Cl)cc(Cl)cc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21Cl2NO4/c1-30-16-7-3-13(4-8-16)20-21(14-5-9-17(31-2)10-6-14)23(24(28)29)27-19-12-15(25)11-18(26)22(19)20/h3-12,20-21,23,27H,1-2H3,(H,28,29)
InChIKeyUCVXIHIUHZGMAS-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.80
Rot. Bonds5

About 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 22745097) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID22745097
Molecular FormulaC24H21Cl2NO4
Molecular Weight458.34 g/mol
Exact Mass457.08
IUPAC Name5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(C2c3c(Cl)cc(Cl)cc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21Cl2NO4/c1-30-16-7-3-13(4-8-16)20-21(14-5-9-17(31-2)10-6-14)23(24(28)29)27-19-12-15(25)11-18(26)22(19)20/h3-12,20-21,23,27H,1-2H3,(H,28,29)
InChIKeyUCVXIHIUHZGMAS-UHFFFAOYSA-N
XLogP5.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 22745097) is 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1ccc(C2c3c(Cl)cc(Cl)cc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is UCVXIHIUHZGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c1-30-16-7-3-13(4-8-16)20-21(14-5-9-17(31-2)10-6-14)23(24(28)29)27-19-12-15(25)11-18(26)22(19)20/h3-12,20-21,23,27H,1-2H3,(H,28,29).
What are the key properties of 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 458.34 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 22745097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).