dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C29H26BrNO4 — CID 169409735

IUPACdibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C29H26BrNO4/c1-19-25(28(32)34-17-21-9-5-3-6-10-21)27(23-13-15-24(30)16-14-23)26(20(2)31-19)29(33)35-18-22-11-7-4-8-12-22/h3-16,27,31H,17-18H2,1-2H3
InChIKeyAMCGWQQRSBOJMK-UHFFFAOYSA-N
MW532.43 g/mol
LogP6.17
Rot. Bonds7

About dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 169409735) has the molecular formula C29H26BrNO4 and a molecular weight of 532.43 g/mol. Its IUPAC name is dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID169409735
Molecular FormulaC29H26BrNO4
Molecular Weight532.43 g/mol
Exact Mass531.10
IUPAC Namedibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C29H26BrNO4/c1-19-25(28(32)34-17-21-9-5-3-6-10-21)27(23-13-15-24(30)16-14-23)26(20(2)31-19)29(33)35-18-22-11-7-4-8-12-22/h3-16,27,31H,17-18H2,1-2H3
InChIKeyAMCGWQQRSBOJMK-UHFFFAOYSA-N
XLogP6.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103061
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
benzyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836942
benzyl 4-bromobenzoate
CID 603177
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 169409735) is dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AMCGWQQRSBOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO4/c1-19-25(28(32)34-17-21-9-5-3-6-10-21)27(23-13-15-24(30)16-14-23)26(20(2)31-19)29(33)35-18-22-11-7-4-8-12-22/h3-16,27,31H,17-18H2,1-2H3.
What are the key properties of dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 532.43 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 169409735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).