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

C22H19Cl2NO5 — CID 150053756

IUPAC4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H19Cl2NO5/c1-11-18(21(26)27)20(19(22(28)29)12(2)25-11)14-5-3-4-6-17(14)30-10-13-7-8-15(23)16(24)9-13/h3-9,20,25H,10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDLVSQFFWQXKWAP-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.98
Rot. Bonds6

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

4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 150053756) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID150053756
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Name4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H19Cl2NO5/c1-11-18(21(26)27)20(19(22(28)29)12(2)25-11)14-5-3-4-6-17(14)30-10-13-7-8-15(23)16(24)9-13/h3-9,20,25H,10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDLVSQFFWQXKWAP-UHFFFAOYSA-N
XLogP4.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 150053756) is 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is DLVSQFFWQXKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-11-18(21(26)27)20(19(22(28)29)12(2)25-11)14-5-3-4-6-17(14)30-10-13-7-8-15(23)16(24)9-13/h3-9,20,25H,10H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 448.30 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 150053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).