methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate

C23H21NO6 — CID 168538095

IUPACmethyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-23(2)29-21(26)19(22(27)30-23)14-24-17-11-9-15(10-12-17)13-18(20(25)28-3)16-7-5-4-6-8-16/h4-14,24H,1-3H3
InChIKeyLWKDZNKMBWJOFL-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate

methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate (PubChem CID 168538095) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
PubChem CID168538095
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namemethyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-23(2)29-21(26)19(22(27)30-23)14-24-17-11-9-15(10-12-17)13-18(20(25)28-3)16-7-5-4-6-8-16/h4-14,24H,1-3H3
InChIKeyLWKDZNKMBWJOFL-UHFFFAOYSA-N
XLogP3.53
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate (CID 168538095) is methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate is COC(=O)C(=Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate?
The InChIKey is LWKDZNKMBWJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-23(2)29-21(26)19(22(27)30-23)14-24-17-11-9-15(10-12-17)13-18(20(25)28-3)16-7-5-4-6-8-16/h4-14,24H,1-3H3.
What are the key properties of methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate?
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate has a molecular weight of 407.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 168538095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).