ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate

C37H40N2O6 — CID 142630789

IUPACethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate
SMILESCCOC(=O)CCCCCOCc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C37H40N2O6/c1-3-44-35(40)16-8-5-11-25-43-27-31-14-9-10-15-34(31)39(2)37(42)30-17-21-32(22-18-30)38-36(41)29-19-23-33(24-20-29)45-26-28-12-6-4-7-13-28/h4,6-7,9-10,12-15,17-24H,3,5,8,11,16,25-27H2,1-2H3,(H,38,41)
InChIKeyZNXAHOUFBMJIHS-UHFFFAOYSA-N
MW608.74 g/mol
LogP7.43
Rot. Bonds16

About ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate

ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate (PubChem CID 142630789) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate
PubChem CID142630789
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Nameethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate
SMILESCCOC(=O)CCCCCOCc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C37H40N2O6/c1-3-44-35(40)16-8-5-11-25-43-27-31-14-9-10-15-34(31)39(2)37(42)30-17-21-32(22-18-30)38-36(41)29-19-23-33(24-20-29)45-26-28-12-6-4-7-13-28/h4,6-7,9-10,12-15,17-24H,3,5,8,11,16,25-27H2,1-2H3,(H,38,41)
InChIKeyZNXAHOUFBMJIHS-UHFFFAOYSA-N
XLogP7.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
4-[[4-(2-ethoxyethoxy)benzoyl]amino]-N-methyl-N-phenylbenzamide
CID 17230295
[4-(phenylcarbamoyl)phenyl]methyl 4-phenoxybutanoate
CID 7185731
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
4-ethoxy-3-methyl-N-(4-phenylmethoxyphenyl)benzamide
CID 30147613
ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
CID 57061018

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate?
The IUPAC name of ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate (CID 142630789) is ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate.
What is the SMILES notation for ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate?
The canonical SMILES for ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate is CCOC(=O)CCCCCOCc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate?
The InChIKey is ZNXAHOUFBMJIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-3-44-35(40)16-8-5-11-25-43-27-31-14-9-10-15-34(31)39(2)37(42)30-17-21-32(22-18-30)38-36(41)29-19-23-33(24-20-29)45-26-28-12-6-4-7-13-28/h4,6-7,9-10,12-15,17-24H,3,5,8,11,16,25-27H2,1-2H3,(H,38,41).
What are the key properties of ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate?
ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate has a molecular weight of 608.74 g/mol, XLogP of 7.43, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate is sourced from PubChem (CID 142630789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).