[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

C27H29NO5 — CID 42964839

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H29NO5/c1-4-20-12-9-13-21(5-2)26(20)28-25(29)18-33-27(30)22-14-15-23(24(16-22)31-3)32-17-19-10-7-6-8-11-19/h6-16H,4-5,17-18H2,1-3H3,(H,28,29)
InChIKeyUTQQMVVLDHWJNN-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.19
Rot. Bonds10

About [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 42964839) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID42964839
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H29NO5/c1-4-20-12-9-13-21(5-2)26(20)28-25(29)18-33-27(30)22-14-15-23(24(16-22)31-3)32-17-19-10-7-6-8-11-19/h6-16H,4-5,17-18H2,1-3H3,(H,28,29)
InChIKeyUTQQMVVLDHWJNN-UHFFFAOYSA-N
XLogP5.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964833
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592169
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 40991554

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (CID 42964839) is [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is UTQQMVVLDHWJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-4-20-12-9-13-21(5-2)26(20)28-25(29)18-33-27(30)22-14-15-23(24(16-22)31-3)32-17-19-10-7-6-8-11-19/h6-16H,4-5,17-18H2,1-3H3,(H,28,29).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 447.53 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 42964839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).