methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate

C40H55N3O7 — CID 71747400

IUPACmethyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
SMILESCCC(CC)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OC)cc3OCC(CC)CC)cc2OCC(CC)CC)ccc1N
InChIInChI=1S/C40H55N3O7/c1-8-26(9-2)23-48-35-20-29(14-17-32(35)41)38(44)42-33-18-15-30(21-36(33)49-24-27(10-3)11-4)39(45)43-34-19-16-31(40(46)47-7)22-37(34)50-25-28(12-5)13-6/h14-22,26-28H,8-13,23-25,41H2,1-7H3,(H,42,44)(H,43,45)
InChIKeyGAZMLJMXWNEDSU-UHFFFAOYSA-N
MW689.89 g/mol
LogP9.01
Rot. Bonds20

About methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate

methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate (PubChem CID 71747400) has the molecular formula C40H55N3O7 and a molecular weight of 689.89 g/mol. Its IUPAC name is methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
PubChem CID71747400
Molecular FormulaC40H55N3O7
Molecular Weight689.89 g/mol
Exact Mass689.40
IUPAC Namemethyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
SMILESCCC(CC)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OC)cc3OCC(CC)CC)cc2OCC(CC)CC)ccc1N
InChIInChI=1S/C40H55N3O7/c1-8-26(9-2)23-48-35-20-29(14-17-32(35)41)38(44)42-33-18-15-30(21-36(33)49-24-27(10-3)11-4)39(45)43-34-19-16-31(40(46)47-7)22-37(34)50-25-28(12-5)13-6/h14-22,26-28H,8-13,23-25,41H2,1-7H3,(H,42,44)(H,43,45)
InChIKeyGAZMLJMXWNEDSU-UHFFFAOYSA-N
XLogP9.01
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.89
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate with MolForge

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Related Compounds

methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71745232
methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 24750545
methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71746330
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
methyl 4-[(2-ethoxy-4-fluorophenyl)carbamoyl]benzoate
CID 87006117

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?
The IUPAC name of methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate (CID 71747400) is methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?
The canonical SMILES for methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate is CCC(CC)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OC)cc3OCC(CC)CC)cc2OCC(CC)CC)ccc1N.
What is the InChIKey of methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?
The InChIKey is GAZMLJMXWNEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O7/c1-8-26(9-2)23-48-35-20-29(14-17-32(35)41)38(44)42-33-18-15-30(21-36(33)49-24-27(10-3)11-4)39(45)43-34-19-16-31(40(46)47-7)22-37(34)50-25-28(12-5)13-6/h14-22,26-28H,8-13,23-25,41H2,1-7H3,(H,42,44)(H,43,45).
What are the key properties of methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?
methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate has a molecular weight of 689.89 g/mol, XLogP of 9.01, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate is sourced from PubChem (CID 71747400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).