methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C29H39NO6 — CID 159344189

IUPACmethyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C29H39NO6/c1-7-21(2)22-10-12-23(13-11-22)26(31)9-8-19-35-20-18-30(28(33)36-29(3,4)5)25-16-14-24(15-17-25)27(32)34-6/h10-17,21H,7-9,18-20H2,1-6H3
InChIKeyZKLJINZPXVRVNI-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.41
Rot. Bonds12

About methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 159344189) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID159344189
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Namemethyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C29H39NO6/c1-7-21(2)22-10-12-23(13-11-22)26(31)9-8-19-35-20-18-30(28(33)36-29(3,4)5)25-16-14-24(15-17-25)27(32)34-6/h10-17,21H,7-9,18-20H2,1-6H3
InChIKeyZKLJINZPXVRVNI-UHFFFAOYSA-N
XLogP6.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate
CID 162025845
1-(4-butan-2-ylphenyl)-4-(methylamino)butan-1-one
CID 116915878
1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one
CID 158916885
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
amino 4-butan-2-ylbenzoate
CID 89484351
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
CID 54021429
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 159344189) is methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is ZKLJINZPXVRVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6/c1-7-21(2)22-10-12-23(13-11-22)26(31)9-8-19-35-20-18-30(28(33)36-29(3,4)5)25-16-14-24(15-17-25)27(32)34-6/h10-17,21H,7-9,18-20H2,1-6H3.
What are the key properties of methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 497.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 159344189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).