[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate

C22H25NO6 — CID 7988018

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C22H25NO6/c1-14(2)9-21(25)23-17-7-5-15(6-8-17)20(24)13-29-22(26)16-10-18(27-3)12-19(11-16)28-4/h5-8,10-12,14H,9,13H2,1-4H3,(H,23,25)
InChIKeyRRUHXUSREJJRFB-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.73
Rot. Bonds9

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 7988018) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID7988018
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C22H25NO6/c1-14(2)9-21(25)23-17-7-5-15(6-8-17)20(24)13-29-22(26)16-10-18(27-3)12-19(11-16)28-4/h5-8,10-12,14H,9,13H2,1-4H3,(H,23,25)
InChIKeyRRUHXUSREJJRFB-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

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235552
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 7988018) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is RRUHXUSREJJRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)9-21(25)23-17-7-5-15(6-8-17)20(24)13-29-22(26)16-10-18(27-3)12-19(11-16)28-4/h5-8,10-12,14H,9,13H2,1-4H3,(H,23,25).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate 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-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 7988018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).