methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate

C30H32N2O5 — CID 140902101

IUPACmethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2COCCO2)c1
InChIInChI=1S/C30H32N2O5/c1-31(2)26-14-12-25(13-15-26)24-10-7-23(8-11-24)20-32(30(34)28-21-36-17-18-37-28)27-6-4-5-22(19-27)9-16-29(33)35-3/h4-16,19,28H,17-18,20-21H2,1-3H3/b16-9+
InChIKeyWUVURRIDBGOYGB-CXUHLZMHSA-N
MW500.60 g/mol
LogP4.55
Rot. Bonds8

About methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 140902101) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID140902101
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2COCCO2)c1
InChIInChI=1S/C30H32N2O5/c1-31(2)26-14-12-25(13-15-26)24-10-7-23(8-11-24)20-32(30(34)28-21-36-17-18-37-28)27-6-4-5-22(19-27)9-16-29(33)35-3/h4-16,19,28H,17-18,20-21H2,1-3H3/b16-9+
InChIKeyWUVURRIDBGOYGB-CXUHLZMHSA-N
XLogP4.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717146
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126652877
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 145278110
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate (CID 140902101) is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2COCCO2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is WUVURRIDBGOYGB-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-31(2)26-14-12-25(13-15-26)24-10-7-23(8-11-24)20-32(30(34)28-21-36-17-18-37-28)27-6-4-5-22(19-27)9-16-29(33)35-3/h4-16,19,28H,17-18,20-21H2,1-3H3/b16-9+.
What are the key properties of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 500.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 140902101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).