[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C22H25NO6 — CID 7194535

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C22H25NO6/c1-14(2)12-28-19-10-9-16(11-20(19)27-4)22(26)29-13-21(25)23-18-8-6-5-7-17(18)15(3)24/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyCLTJOMNFCPNXPI-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.73
Rot. Bonds9

About [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194535) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194535
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C22H25NO6/c1-14(2)12-28-19-10-9-16(11-20(19)27-4)22(26)29-13-21(25)23-18-8-6-5-7-17(18)15(3)24/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyCLTJOMNFCPNXPI-UHFFFAOYSA-N
XLogP3.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194709
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753461
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194535) is [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OCC(C)C.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is CLTJOMNFCPNXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)12-28-19-10-9-16(11-20(19)27-4)22(26)29-13-21(25)23-18-8-6-5-7-17(18)15(3)24/h5-11,14H,12-13H2,1-4H3,(H,23,25).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 399.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).