5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C27H24Cl2FNO5 — CID 170973832

IUPAC5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(C(=O)OC(C)C3CC3)ccc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2FNO5/c1-4-31-13(2)22(18-11-17(8-10-21(18)30)27(35)36-14(3)15-5-6-15)25(32)23(26(33)34)24(31)16-7-9-19(28)20(29)12-16/h7-12,14-15H,4-6H2,1-3H3,(H,33,34)
InChIKeyGMALNEABYXEBSK-UHFFFAOYSA-N
MW532.40 g/mol
LogP6.61
Rot. Bonds7

About 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170973832) has the molecular formula C27H24Cl2FNO5 and a molecular weight of 532.40 g/mol. Its IUPAC name is 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID170973832
Molecular FormulaC27H24Cl2FNO5
Molecular Weight532.40 g/mol
Exact Mass531.10
IUPAC Name5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(C(=O)OC(C)C3CC3)ccc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2FNO5/c1-4-31-13(2)22(18-11-17(8-10-21(18)30)27(35)36-14(3)15-5-6-15)25(32)23(26(33)34)24(31)16-7-9-19(28)20(29)12-16/h7-12,14-15H,4-6H2,1-3H3,(H,33,34)
InChIKeyGMALNEABYXEBSK-UHFFFAOYSA-N
XLogP6.61
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 170973832) is 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cc(C(=O)OC(C)C3CC3)ccc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is GMALNEABYXEBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FNO5/c1-4-31-13(2)22(18-11-17(8-10-21(18)30)27(35)36-14(3)15-5-6-15)25(32)23(26(33)34)24(31)16-7-9-19(28)20(29)12-16/h7-12,14-15H,4-6H2,1-3H3,(H,33,34).
What are the key properties of 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 532.40 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170973832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).