methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate

C31H38N2O4 — CID 19385793

IUPACmethyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)cc2C(=O)Nc2cccc(C(=O)OC)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H38N2O4/c1-8-30(3,4)21-13-15-27(25(18-21)31(5,6)9-2)37-26-16-14-22(32)19-24(26)28(34)33-23-12-10-11-20(17-23)29(35)36-7/h10-19H,8-9,32H2,1-7H3,(H,33,34)
InChIKeyHGDWZADZJKRDAL-UHFFFAOYSA-N
MW502.66 g/mol
LogP7.48
Rot. Bonds9

About methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate

methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate (PubChem CID 19385793) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate
PubChem CID19385793
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Namemethyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)cc2C(=O)Nc2cccc(C(=O)OC)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H38N2O4/c1-8-30(3,4)21-13-15-27(25(18-21)31(5,6)9-2)37-26-16-14-22(32)19-24(26)28(34)33-23-12-10-11-20(17-23)29(35)36-7/h10-19H,8-9,32H2,1-7H3,(H,33,34)
InChIKeyHGDWZADZJKRDAL-UHFFFAOYSA-N
XLogP7.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(4-amino-2-chlorobenzoyl)amino]benzoate
CID 28748885
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
methyl 3-[(4-amino-1-ethylpyrrole-2-carbonyl)amino]benzoate
CID 61112066
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate (CID 19385793) is methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate is CCC(C)(C)c1ccc(Oc2ccc(N)cc2C(=O)Nc2cccc(C(=O)OC)c2)c(C(C)(C)CC)c1.
What is the InChIKey of methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate?
The InChIKey is HGDWZADZJKRDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-8-30(3,4)21-13-15-27(25(18-21)31(5,6)9-2)37-26-16-14-22(32)19-24(26)28(34)33-23-12-10-11-20(17-23)29(35)36-7/h10-19H,8-9,32H2,1-7H3,(H,33,34).
What are the key properties of methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate?
methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate has a molecular weight of 502.66 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate is sourced from PubChem (CID 19385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).