(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

C22H21NO8 — CID 2108636

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1
InChIInChI=1S/C22H21NO8/c1-27-15-4-5-18-14(8-20(24)31-19(18)10-15)12-30-21(25)11-23-22(26)13-6-16(28-2)9-17(7-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyFTBJDYTZFBVHEK-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.29
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 2108636) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID2108636
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1
InChIInChI=1S/C22H21NO8/c1-27-15-4-5-18-14(8-20(24)31-19(18)10-15)12-30-21(25)11-23-22(26)13-6-16(28-2)9-17(7-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyFTBJDYTZFBVHEK-UHFFFAOYSA-N
XLogP2.29
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Trimethobenzamide
CID 5577
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10553699
4-butoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 2222926
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-propylcarbamate hydrochloride
CID 10575968
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10578606
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10743162
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10812663
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10836516
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 11800047
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 11800049
(3,3-Dimethyl-2-oxobutyl) 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2441577
4-fluoro-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide
CID 10319624

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 2108636) is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is FTBJDYTZFBVHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-27-15-4-5-18-14(8-20(24)31-19(18)10-15)12-30-21(25)11-23-22(26)13-6-16(28-2)9-17(7-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,26).
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 427.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2108636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).