(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione

C48H54Cl2N4O16 — CID 158053556

IUPAC(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCNC(=O)/C=C\C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C1C=CC(=O)O1
InChIInChI=1S/C24H27ClN2O8.C20H25ClN2O5.C4H2O3/c1-4-35-24(32)22-17(13-34-12-11-26-18(28)9-10-19(29)30)27-14(2)20(23(31)33-3)21(22)15-7-5-6-8-16(15)25;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3-1-2-4(6)7-3/h5-10,21,27H,4,11-13H2,1-3H3,(H,26,28)(H,29,30);5-8,17,23H,4,9-11,22H2,1-3H3;1-2H/b10-9-;;
InChIKeyFJTPTHFVMHSDIE-XXAVUKJNSA-N
MW1013.88 g/mol
LogP3.96
Rot. Bonds19

About (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione

(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione (PubChem CID 158053556) has the molecular formula C48H54Cl2N4O16 and a molecular weight of 1013.88 g/mol. Its IUPAC name is (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione.

Molecular Properties

Compound Name(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione
PubChem CID158053556
Molecular FormulaC48H54Cl2N4O16
Molecular Weight1013.88 g/mol
Exact Mass1012.29
IUPAC Name(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCNC(=O)/C=C\C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C1C=CC(=O)O1
InChIInChI=1S/C24H27ClN2O8.C20H25ClN2O5.C4H2O3/c1-4-35-24(32)22-17(13-34-12-11-26-18(28)9-10-19(29)30)27-14(2)20(23(31)33-3)21(22)15-7-5-6-8-16(15)25;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3-1-2-4(6)7-3/h5-10,21,27H,4,11-13H2,1-3H3,(H,26,28)(H,29,30);5-8,17,23H,4,9-11,22H2,1-3H3;1-2H/b10-9-;;
InChIKeyFJTPTHFVMHSDIE-XXAVUKJNSA-N
XLogP3.96
TPSA283.51 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.88
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione with MolForge

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Related Compounds

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10075015
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 170896890
2-aminobutanedioic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10119719
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163285655

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione?
The IUPAC name of (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione (CID 158053556) is (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione.
What is the SMILES notation for (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione?
The canonical SMILES for (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCNC(=O)/C=C\C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C1C=CC(=O)O1.
What is the InChIKey of (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione?
The InChIKey is FJTPTHFVMHSDIE-XXAVUKJNSA-N. The full InChI is InChI=1S/C24H27ClN2O8.C20H25ClN2O5.C4H2O3/c1-4-35-24(32)22-17(13-34-12-11-26-18(28)9-10-19(29)30)27-14(2)20(23(31)33-3)21(22)15-7-5-6-8-16(15)25;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3-1-2-4(6)7-3/h5-10,21,27H,4,11-13H2,1-3H3,(H,26,28)(H,29,30);5-8,17,23H,4,9-11,22H2,1-3H3;1-2H/b10-9-;;.
What are the key properties of (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione?
(Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione has a molecular weight of 1013.88 g/mol, XLogP of 3.96, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-4-oxobut-2-enoic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;furan-2,5-dione is sourced from PubChem (CID 158053556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).