bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H28ClNO6 — CID 44614889

IUPACbis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C30H28ClNO6/c1-5-17-36-29(34)26-19(3)32-20(4)27(30(35)37-18-6-2)28(26)22-11-14-23(15-12-22)38-25(33)16-13-21-9-7-8-10-24(21)31/h5-16,28,32H,1-2,17-18H2,3-4H3/b16-13+
InChIKeyOXKVOLQXEBORBX-DTQAZKPQSA-N
MW534.01 g/mol
LogP5.65
Rot. Bonds10

About bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 44614889) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID44614889
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Namebis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C30H28ClNO6/c1-5-17-36-29(34)26-19(3)32-20(4)27(30(35)37-18-6-2)28(26)22-11-14-23(15-12-22)38-25(33)16-13-21-9-7-8-10-24(21)31/h5-16,28,32H,1-2,17-18H2,3-4H3/b16-13+
InChIKeyOXKVOLQXEBORBX-DTQAZKPQSA-N
XLogP5.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
prop-2-enyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 155806187
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 3-phenylprop-2-enoate
CID 3501825
prop-2-enyl (5S)-5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7168128
dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 8018296
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
prop-2-enyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399220

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 44614889) is bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OXKVOLQXEBORBX-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-5-17-36-29(34)26-19(3)32-20(4)27(30(35)37-18-6-2)28(26)22-11-14-23(15-12-22)38-25(33)16-13-21-9-7-8-10-24(21)31/h5-16,28,32H,1-2,17-18H2,3-4H3/b16-13+.
What are the key properties of bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 534.01 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 44614889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).