ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate

C34H34N2O6 — CID 139804386

IUPACethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C34H34N2O6/c1-3-40-32(37)18-11-23-41-31-17-10-8-15-29(31)36(2)34(39)26-19-21-27(22-20-26)35-33(38)28-14-7-9-16-30(28)42-24-25-12-5-4-6-13-25/h4-10,12-17,19-22H,3,11,18,23-24H2,1-2H3,(H,35,38)
InChIKeyHBVWBDREBXLFHW-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.52
Rot. Bonds13

About ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate

ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate (PubChem CID 139804386) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
PubChem CID139804386
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Nameethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C34H34N2O6/c1-3-40-32(37)18-11-23-41-31-17-10-8-15-29(31)36(2)34(39)26-19-21-27(22-20-26)35-33(38)28-14-7-9-16-30(28)42-24-25-12-5-4-6-13-25/h4-10,12-17,19-22H,3,11,18,23-24H2,1-2H3,(H,35,38)
InChIKeyHBVWBDREBXLFHW-UHFFFAOYSA-N
XLogP6.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate with MolForge

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Related Compounds

ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
ethyl 6-[[2-[methyl-[4-[(4-phenylmethoxybenzoyl)amino]benzoyl]amino]phenyl]methoxy]hexanoate
CID 142630789
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
CID 57061018
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid
CID 18791474
N-[4-(2-ethoxyethoxy)phenyl]-2-phenylmethoxybenzamide
CID 17130628
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
CID 18791544
2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide
CID 18791525
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate (CID 139804386) is ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate?
The InChIKey is HBVWBDREBXLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-3-40-32(37)18-11-23-41-31-17-10-8-15-29(31)36(2)34(39)26-19-21-27(22-20-26)35-33(38)28-14-7-9-16-30(28)42-24-25-12-5-4-6-13-25/h4-10,12-17,19-22H,3,11,18,23-24H2,1-2H3,(H,35,38).
What are the key properties of ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate?
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate has a molecular weight of 566.65 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate is sourced from PubChem (CID 139804386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).