dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate

C40H48ClN3O7 — CID 21435720

IUPACdodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)c2ccccc2C)N2C(=O)C(OC)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C40H48ClN3O7/c1-4-5-6-7-8-9-10-11-12-18-26-51-37(47)31-23-19-24-32(27-31)42-38(48)40(41,34(45)33-25-17-16-20-29(33)2)44-35(46)36(50-3)43(39(44)49)28-30-21-14-13-15-22-30/h13-17,19-25,27,36H,4-12,18,26,28H2,1-3H3,(H,42,48)
InChIKeyYVURNAIEINNCMQ-UHFFFAOYSA-N
MW718.29 g/mol
LogP8.27
Rot. Bonds20

About dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate

dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate (PubChem CID 21435720) has the molecular formula C40H48ClN3O7 and a molecular weight of 718.29 g/mol. Its IUPAC name is dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namedodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate
PubChem CID21435720
Molecular FormulaC40H48ClN3O7
Molecular Weight718.29 g/mol
Exact Mass717.32
IUPAC Namedodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)c2ccccc2C)N2C(=O)C(OC)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C40H48ClN3O7/c1-4-5-6-7-8-9-10-11-12-18-26-51-37(47)31-23-19-24-32(27-31)42-38(48)40(41,34(45)33-25-17-16-20-29(33)2)44-35(46)36(50-3)43(39(44)49)28-30-21-14-13-15-22-30/h13-17,19-25,27,36H,4-12,18,26,28H2,1-3H3,(H,42,48)
InChIKeyYVURNAIEINNCMQ-UHFFFAOYSA-N
XLogP8.27
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
CID 19845593
hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 21327612
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
CID 2788311
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 21443646
tridecyl 2-methylbenzoate
CID 530568
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
CID 175810336
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate (CID 21435720) is dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)c2ccccc2C)N2C(=O)C(OC)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is YVURNAIEINNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN3O7/c1-4-5-6-7-8-9-10-11-12-18-26-51-37(47)31-23-19-24-32(27-31)42-38(48)40(41,34(45)33-25-17-16-20-29(33)2)44-35(46)36(50-3)43(39(44)49)28-30-21-14-13-15-22-30/h13-17,19-25,27,36H,4-12,18,26,28H2,1-3H3,(H,42,48).
What are the key properties of dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate?
dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 718.29 g/mol, XLogP of 8.27, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 21435720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).