[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate

C21H19NO7 — CID 53261523

IUPAC[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
SMILESCOc1cc2cc(NC(=O)OCc3ccccc3)c(=O)oc2c(C)c1OC(C)=O
InChIInChI=1S/C21H19NO7/c1-12-18-15(10-17(26-3)19(12)28-13(2)23)9-16(20(24)29-18)22-21(25)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyYRADKNQMKFZPQQ-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.78
Rot. Bonds5

About [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate

[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate (PubChem CID 53261523) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate.

Molecular Properties

Compound Name[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
PubChem CID53261523
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
SMILESCOc1cc2cc(NC(=O)OCc3ccccc3)c(=O)oc2c(C)c1OC(C)=O
InChIInChI=1S/C21H19NO7/c1-12-18-15(10-17(26-3)19(12)28-13(2)23)9-16(20(24)29-18)22-21(25)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyYRADKNQMKFZPQQ-UHFFFAOYSA-N
XLogP3.78
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265987
benzyl N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamate
CID 53260576
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
benzyl N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]carbamate
CID 118343797
benzyl N-(7-hydroxy-2-oxochromen-3-yl)carbamate
CID 10733792
[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136158
benzyl N-(7-methoxy-4-oxo-1H-quinolin-6-yl)carbamate
CID 58931364
ethyl 6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyran-3-carboxylate
CID 10596732
[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
benzyl N-[5-(hydroxyamino)-2-methoxyphenyl]carbamate
CID 142143785
benzyl N-(1-acetyl-8-methoxy-4-oxo-2,3-dihydroquinolin-5-yl)carbamate
CID 15045574

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate?
The IUPAC name of [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate (CID 53261523) is [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate.
What is the SMILES notation for [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate?
The canonical SMILES for [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate is COc1cc2cc(NC(=O)OCc3ccccc3)c(=O)oc2c(C)c1OC(C)=O.
What is the InChIKey of [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate?
The InChIKey is YRADKNQMKFZPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-12-18-15(10-17(26-3)19(12)28-13(2)23)9-16(20(24)29-18)22-21(25)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,22,25).
What are the key properties of [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate?
[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate has a molecular weight of 397.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate is sourced from PubChem (CID 53261523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).