ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate

C33H41NO5 — CID 139610077

IUPACethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1C(=O)Nc1cc(C)c(OC(C)c2ccc(CC(C)C)cc2)c(C)c1
InChIInChI=1S/C33H41NO5/c1-7-37-31(35)13-10-18-38-30-12-9-8-11-29(30)33(36)34-28-20-23(4)32(24(5)21-28)39-25(6)27-16-14-26(15-17-27)19-22(2)3/h8-9,11-12,14-17,20-22,25H,7,10,13,18-19H2,1-6H3,(H,34,36)
InChIKeyIDGQRBZHAFUQDT-UHFFFAOYSA-N
MW531.69 g/mol
LogP7.62
Rot. Bonds13

About ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate

ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate (PubChem CID 139610077) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
PubChem CID139610077
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Nameethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1C(=O)Nc1cc(C)c(OC(C)c2ccc(CC(C)C)cc2)c(C)c1
InChIInChI=1S/C33H41NO5/c1-7-37-31(35)13-10-18-38-30-12-9-8-11-29(30)33(36)34-28-20-23(4)32(24(5)21-28)39-25(6)27-16-14-26(15-17-27)19-22(2)3/h8-9,11-12,14-17,20-22,25H,7,10,13,18-19H2,1-6H3,(H,34,36)
InChIKeyIDGQRBZHAFUQDT-UHFFFAOYSA-N
XLogP7.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 57.62
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-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610182
N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
CID 139610103
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610029
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
N-(3,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946489
N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
CID 139738647
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610124
2-methyl-N-[4-[[2-(3-methylbutoxy)benzoyl]amino]phenyl]benzamide
CID 17251615
N-(3,5-dimethylphenyl)-2-(2-methylpropoxy)benzamide
CID 4945346

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate (CID 139610077) is ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1C(=O)Nc1cc(C)c(OC(C)c2ccc(CC(C)C)cc2)c(C)c1.
What is the InChIKey of ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
The InChIKey is IDGQRBZHAFUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-7-37-31(35)13-10-18-38-30-12-9-8-11-29(30)33(36)34-28-20-23(4)32(24(5)21-28)39-25(6)27-16-14-26(15-17-27)19-22(2)3/h8-9,11-12,14-17,20-22,25H,7,10,13,18-19H2,1-6H3,(H,34,36).
What are the key properties of ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate?
ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate has a molecular weight of 531.69 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate is sourced from PubChem (CID 139610077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).