4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C22H20ClNO5 — CID 150921349

IUPAC4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OCc2ccccc2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H20ClNO5/c1-12-18(21(25)26)20(19(22(27)28)13(2)24-12)15-8-4-6-10-17(15)29-11-14-7-3-5-9-16(14)23/h3-10,20,24H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLECANJBOEVXUKX-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.32
Rot. Bonds6

About 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 150921349) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID150921349
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OCc2ccccc2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H20ClNO5/c1-12-18(21(25)26)20(19(22(27)28)13(2)24-12)15-8-4-6-10-17(15)29-11-14-7-3-5-9-16(14)23/h3-10,20,24H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLECANJBOEVXUKX-UHFFFAOYSA-N
XLogP4.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 13242161
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150053756
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70457655
7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827136
butyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805820
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
(7S)-7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712898
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 150921349) is 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2OCc2ccccc2Cl)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is LECANJBOEVXUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-12-18(21(25)26)20(19(22(27)28)13(2)24-12)15-8-4-6-10-17(15)29-11-14-7-3-5-9-16(14)23/h3-10,20,24H,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 413.86 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 150921349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).