methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate

C22H23NO6 — CID 9347183

IUPACmethyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
SMILESCCc1ccc2c(CNc3cc(OC)c(OC)cc3C(=O)OC)cc(=O)oc2c1
InChIInChI=1S/C22H23NO6/c1-5-13-6-7-15-14(9-21(24)29-18(15)8-13)12-23-17-11-20(27-3)19(26-2)10-16(17)22(25)28-4/h6-11,23H,5,12H2,1-4H3
InChIKeyZMWSBEHSQSKQLY-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.77
Rot. Bonds7

About methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate

methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate (PubChem CID 9347183) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
PubChem CID9347183
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
SMILESCCc1ccc2c(CNc3cc(OC)c(OC)cc3C(=O)OC)cc(=O)oc2c1
InChIInChI=1S/C22H23NO6/c1-5-13-6-7-15-14(9-21(24)29-18(15)8-13)12-23-17-11-20(27-3)19(26-2)10-16(17)22(25)28-4/h6-11,23H,5,12H2,1-4H3
InChIKeyZMWSBEHSQSKQLY-UHFFFAOYSA-N
XLogP3.77
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
CID 9347721
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate (CID 9347183) is methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate is CCc1ccc2c(CNc3cc(OC)c(OC)cc3C(=O)OC)cc(=O)oc2c1.
What is the InChIKey of methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate?
The InChIKey is ZMWSBEHSQSKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-5-13-6-7-15-14(9-21(24)29-18(15)8-13)12-23-17-11-20(27-3)19(26-2)10-16(17)22(25)28-4/h6-11,23H,5,12H2,1-4H3.
What are the key properties of methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate?
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 9347183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).