methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate

C28H38N2O5 — CID 121396260

IUPACmethyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(CCC=C(C)CCCC(C)(C)O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C28H38N2O5/c1-20(13-11-19-28(2,3)33)12-10-18-25(29-23-16-8-6-14-21(23)26(31)34-4)30-24-17-9-7-15-22(24)27(32)35-5/h6-9,12,14-17,25,29-30,33H,10-11,13,18-19H2,1-5H3
InChIKeyQSEJUWVDEAZNNN-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.78
Rot. Bonds13

About methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate

methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate (PubChem CID 121396260) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate
PubChem CID121396260
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Namemethyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(CCC=C(C)CCCC(C)(C)O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C28H38N2O5/c1-20(13-11-19-28(2,3)33)12-10-18-25(29-23-16-8-6-14-21(23)26(31)34-4)30-24-17-9-7-15-22(24)27(32)35-5/h6-9,12,14-17,25,29-30,33H,10-11,13,18-19H2,1-5H3
InChIKeyQSEJUWVDEAZNNN-UHFFFAOYSA-N
XLogP5.78
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 61325547
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CID 43321970
methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate
CID 140554042
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-(2-methylpentan-3-ylamino)benzoate
CID 43774537
ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 65333022
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate (CID 121396260) is methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate is COC(=O)c1ccccc1NC(CCC=C(C)CCCC(C)(C)O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate?
The InChIKey is QSEJUWVDEAZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-20(13-11-19-28(2,3)33)12-10-18-25(29-23-16-8-6-14-21(23)26(31)34-4)30-24-17-9-7-15-22(24)27(32)35-5/h6-9,12,14-17,25,29-30,33H,10-11,13,18-19H2,1-5H3.
What are the key properties of methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate?
methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate has a molecular weight of 482.62 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[9-hydroxy-1-(2-methoxycarbonylanilino)-5,9-dimethyldec-4-enyl]amino]benzoate is sourced from PubChem (CID 121396260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).