5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid

C28H27NO5 — CID 13242167

IUPAC5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(OCc2ccc(C)cc2)ccc2ccccc12
InChIInChI=1S/C28H27NO5/c1-16-9-11-19(12-10-16)15-34-22-14-13-20-7-5-6-8-21(20)25(22)26-23(27(30)31)17(2)29-18(3)24(26)28(32)33-4/h5-14,26,29H,15H2,1-4H3,(H,30,31)
InChIKeyWTLRXMKQDDVBKS-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.22
Rot. Bonds6

About 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid

5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 13242167) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID13242167
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(OCc2ccc(C)cc2)ccc2ccccc12
InChIInChI=1S/C28H27NO5/c1-16-9-11-19(12-10-16)15-34-22-14-13-20-7-5-6-8-21(20)25(22)26-23(27(30)31)17(2)29-18(3)24(26)28(32)33-4/h5-14,26,29H,15H2,1-4H3,(H,30,31)
InChIKeyWTLRXMKQDDVBKS-UHFFFAOYSA-N
XLogP5.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1033994
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846477
methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
CID 13242156
2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846933
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 13242161
5-methoxycarbonyl-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67842681
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 17054851
methyl 4-(2-methoxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 4190745
3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126076749

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid (CID 13242167) is 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(OCc2ccc(C)cc2)ccc2ccccc12.
What is the InChIKey of 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is WTLRXMKQDDVBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-16-9-11-19(12-10-16)15-34-22-14-13-20-7-5-6-8-21(20)25(22)26-23(27(30)31)17(2)29-18(3)24(26)28(32)33-4/h5-14,26,29H,15H2,1-4H3,(H,30,31).
What are the key properties of 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid?
5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 13242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).