3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid

C27H22N2O5 — CID 143206559

IUPAC3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(OC)c(OC)cc3c(C(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22N2O5/c1-4-34-22-8-6-5-7-18(22)16-9-11-17(12-10-16)26-20(15-28)25(27(30)31)19-13-23(32-2)24(33-3)14-21(19)29-26/h5-14H,4H2,1-3H3,(H,30,31)
InChIKeyXLADJRMSUXSAFH-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.55
Rot. Bonds7

About 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid

3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid (PubChem CID 143206559) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid
PubChem CID143206559
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(OC)c(OC)cc3c(C(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22N2O5/c1-4-34-22-8-6-5-7-18(22)16-9-11-17(12-10-16)26-20(15-28)25(27(30)31)19-13-23(32-2)24(33-3)14-21(19)29-26/h5-14H,4H2,1-3H3,(H,30,31)
InChIKeyXLADJRMSUXSAFH-UHFFFAOYSA-N
XLogP5.55
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 70327608
6,7-dimethoxy-3-phenylquinoline-4-carboxylic acid
CID 18788641
1-[2-[4-(2-ethoxyphenyl)phenyl]quinolin-4-yl]piperidine-4-carboxylic acid
CID 143206525
4-ethoxy-6,7-difluoro-2-phenylquinoline-3-carbonitrile
CID 10913914
2-amino-4-(2-ethoxyphenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 3371240
(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
CID 70327341
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
2-(5-cyano-4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 134110522
4,6-bis(4-methoxyphenyl)-2-phenylpyridine-3-carbonitrile
CID 12575125
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
6-bromo-2-(2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
CID 176682695
4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid?
The IUPAC name of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid (CID 143206559) is 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid.
What is the SMILES notation for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid?
The canonical SMILES for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3cc(OC)c(OC)cc3c(C(=O)O)c2C#N)cc1.
What is the InChIKey of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid?
The InChIKey is XLADJRMSUXSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-4-34-22-8-6-5-7-18(22)16-9-11-17(12-10-16)26-20(15-28)25(27(30)31)19-13-23(32-2)24(33-3)14-21(19)29-26/h5-14H,4H2,1-3H3,(H,30,31).
What are the key properties of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid?
3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6,7-dimethoxyquinoline-4-carboxylic acid is sourced from PubChem (CID 143206559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).