dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H23ClN2O7 — CID 14050497

IUPACdimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC/C=C/CCl
InChIInChI=1S/C21H23ClN2O7/c1-12-17(20(25)29-3)19(18(13(2)23-12)21(26)30-4)15-11-14(24(27)28)7-8-16(15)31-10-6-5-9-22/h5-8,11,19,23H,9-10H2,1-4H3/b6-5+
InChIKeyDFTQTYZNVBLMNS-AATRIKPKSA-N
MW450.88 g/mol
LogP3.35
Rot. Bonds8

About dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14050497) has the molecular formula C21H23ClN2O7 and a molecular weight of 450.88 g/mol. Its IUPAC name is dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14050497
Molecular FormulaC21H23ClN2O7
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Namedimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC/C=C/CCl
InChIInChI=1S/C21H23ClN2O7/c1-12-17(20(25)29-3)19(18(13(2)23-12)21(26)30-4)15-11-14(24(27)28)7-8-16(15)31-10-6-5-9-22/h5-8,11,19,23H,9-10H2,1-4H3/b6-5+
InChIKeyDFTQTYZNVBLMNS-AATRIKPKSA-N
XLogP3.35
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70472833
3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70080671
dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70420057
4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70407137
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14050497) is dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC/C=C/CCl.
What is the InChIKey of dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DFTQTYZNVBLMNS-AATRIKPKSA-N. The full InChI is InChI=1S/C21H23ClN2O7/c1-12-17(20(25)29-3)19(18(13(2)23-12)21(26)30-4)15-11-14(24(27)28)7-8-16(15)31-10-6-5-9-22/h5-8,11,19,23H,9-10H2,1-4H3/b6-5+.
What are the key properties of dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 450.88 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14050497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).