(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate

C42H42Cl2N2O8 — CID 11621926

IUPAC(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1O/N=C(C)/C=C/c1ccc(Cl)cc1.COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO4.C21H20ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23;1-15(8-9-16-10-12-17(22)13-11-16)23-27-20-7-5-4-6-18(20)19(14-25-2)21(24)26-3/h3-8,13-14H,9-12H2,1-2H3;4-14H,1-3H3/b18-14+;9-8+,19-14+,23-15+
InChIKeyAJLCOEIWYQADDM-RWLQJVFZSA-N
MW773.71 g/mol
LogP8.62
Rot. Bonds12

About (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate

(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 11621926) has the molecular formula C42H42Cl2N2O8 and a molecular weight of 773.71 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
PubChem CID11621926
Molecular FormulaC42H42Cl2N2O8
Molecular Weight773.71 g/mol
Exact Mass772.23
IUPAC Name(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1O/N=C(C)/C=C/c1ccc(Cl)cc1.COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO4.C21H20ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23;1-15(8-9-16-10-12-17(22)13-11-16)23-27-20-7-5-4-6-18(20)19(14-25-2)21(24)26-3/h3-8,13-14H,9-12H2,1-2H3;4-14H,1-3H3/b18-14+;9-8+,19-14+,23-15+
InChIKeyAJLCOEIWYQADDM-RWLQJVFZSA-N
XLogP8.62
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.71
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate (CID 11621926) is (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1O/N=C(C)/C=C/c1ccc(Cl)cc1.COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate?
The InChIKey is AJLCOEIWYQADDM-RWLQJVFZSA-N. The full InChI is InChI=1S/C21H22ClNO4.C21H20ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23;1-15(8-9-16-10-12-17(22)13-11-16)23-27-20-7-5-4-6-18(20)19(14-25-2)21(24)26-3/h3-8,13-14H,9-12H2,1-2H3;4-14H,1-3H3/b18-14+;9-8+,19-14+,23-15+.
What are the key properties of (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate?
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 773.71 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11621926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).