2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C22H21NO5 — CID 151797160

IUPAC2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OCc3ccccc3)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H21NO5/c1-13-18(21(24)25)20(19(22(26)27)14(2)23-13)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11,20,23H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRXVMQMGEMJJNQU-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.67
Rot. Bonds6

About 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 151797160) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID151797160
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OCc3ccccc3)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C22H21NO5/c1-13-18(21(24)25)20(19(22(26)27)14(2)23-13)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11,20,23H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRXVMQMGEMJJNQU-UHFFFAOYSA-N
XLogP3.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
[5-(ethylcarbamoyloxy)-2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70412160
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
CID 163330323
benzyl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845914
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
4-phenylmethoxybenzoic acid
CID 68896574
N-butan-2-yl-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 73350455

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 151797160) is 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(OCc3ccccc3)cc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is RXVMQMGEMJJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13-18(21(24)25)20(19(22(26)27)14(2)23-13)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11,20,23H,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 151797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).