methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate

C23H33NO5 — CID 59310790

IUPACmethyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
SMILESCOC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C23H33NO5/c1-15(21(3,4)19(26)28-9)16(2)23(7,8)29-20(27)22(5,6)18(25)24-17-13-11-10-12-14-17/h10-14H,1-9H3,(H,24,25)/b16-15-
InChIKeyJXKULKMTNSGSBO-NXVVXOECSA-N
MW403.52 g/mol
LogP4.51
Rot. Bonds7

About methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate

methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate (PubChem CID 59310790) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
PubChem CID59310790
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namemethyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
SMILESCOC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C23H33NO5/c1-15(21(3,4)19(26)28-9)16(2)23(7,8)29-20(27)22(5,6)18(25)24-17-13-11-10-12-14-17/h10-14H,1-9H3,(H,24,25)/b16-15-
InChIKeyJXKULKMTNSGSBO-NXVVXOECSA-N
XLogP4.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

CID 91131464
CID 91131464
methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
CID 58482698
methyl 2,2-dimethyl-3-oxo-3-(pyridin-4-ylamino)propanoate
CID 115174758
N'-hydroxy-2,2-dimethyl-N-phenylpropanediamide
CID 90850690
2-methyl-N-phenyl-2-propan-2-yloxypropanamide
CID 177401592
N'-(4-bromophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967157
CID 123434983
CID 123434983
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295
methyl 2,2-dimethyl-3-oxo-3-(pyridin-2-ylamino)propanoate
CID 115174756
2-acetamido-2-methyl-N-phenylpropanamide
CID 67963180
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
2-amino-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The IUPAC name of methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate (CID 59310790) is methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate.
What is the SMILES notation for methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The canonical SMILES for methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate is COC(=O)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1.
What is the InChIKey of methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
The InChIKey is JXKULKMTNSGSBO-NXVVXOECSA-N. The full InChI is InChI=1S/C23H33NO5/c1-15(21(3,4)19(26)28-9)16(2)23(7,8)29-20(27)22(5,6)18(25)24-17-13-11-10-12-14-17/h10-14H,1-9H3,(H,24,25)/b16-15-.
What are the key properties of methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate?
methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate has a molecular weight of 403.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate is sourced from PubChem (CID 59310790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).