ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate

C33H41NO5 — CID 139610182

IUPACethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1C(=O)Nc1ccc(OC(C)c2ccc(CC(C)C)cc2)cc1CC
InChIInChI=1S/C33H41NO5/c1-6-26-22-28(39-24(5)27-16-14-25(15-17-27)21-23(3)4)18-19-30(26)34-33(36)29-11-8-9-12-31(29)38-20-10-13-32(35)37-7-2/h8-9,11-12,14-19,22-24H,6-7,10,13,20-21H2,1-5H3,(H,34,36)
InChIKeyMIAALEKTIYUQNE-UHFFFAOYSA-N
MW531.69 g/mol
LogP7.56
Rot. Bonds14

About ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate

ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate (PubChem CID 139610182) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
PubChem CID139610182
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Nameethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1C(=O)Nc1ccc(OC(C)c2ccc(CC(C)C)cc2)cc1CC
InChIInChI=1S/C33H41NO5/c1-6-26-22-28(39-24(5)27-16-14-25(15-17-27)21-23(3)4)18-19-30(26)34-33(36)29-11-8-9-12-31(29)38-20-10-13-32(35)37-7-2/h8-9,11-12,14-19,22-24H,6-7,10,13,20-21H2,1-5H3,(H,34,36)
InChIKeyMIAALEKTIYUQNE-UHFFFAOYSA-N
XLogP7.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610077
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
CID 139610103
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614
4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610029
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610124
2-[(2-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4941111
ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
CID 57061018
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386
N-butan-2-yl-2-[(2-butoxybenzoyl)amino]benzamide
CID 17151251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate (CID 139610182) is ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1C(=O)Nc1ccc(OC(C)c2ccc(CC(C)C)cc2)cc1CC.
What is the InChIKey of ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The InChIKey is MIAALEKTIYUQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-6-26-22-28(39-24(5)27-16-14-25(15-17-27)21-23(3)4)18-19-30(26)34-33(36)29-11-8-9-12-31(29)38-20-10-13-32(35)37-7-2/h8-9,11-12,14-19,22-24H,6-7,10,13,20-21H2,1-5H3,(H,34,36).
What are the key properties of ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate has a molecular weight of 531.69 g/mol, XLogP of 7.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate is sourced from PubChem (CID 139610182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).