(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate

C21H21NO5 — CID 162671713

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(N)c(C)c3)c2o1
InChIInChI=1S/C21H21NO5/c1-4-14-10-18(23)15-6-8-19(25-3)16(20(15)27-14)11-26-21(24)13-5-7-17(22)12(2)9-13/h5-10H,4,11,22H2,1-3H3
InChIKeyFLTAYZDBDRRKLR-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.61
Rot. Bonds5

About (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate (PubChem CID 162671713) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate
PubChem CID162671713
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(N)c(C)c3)c2o1
InChIInChI=1S/C21H21NO5/c1-4-14-10-18(23)15-6-8-19(25-3)16(20(15)27-14)11-26-21(24)13-5-7-17(22)12(2)9-13/h5-10H,4,11,22H2,1-3H3
InChIKeyFLTAYZDBDRRKLR-UHFFFAOYSA-N
XLogP3.61
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate (CID 162671713) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(N)c(C)c3)c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate?
The InChIKey is FLTAYZDBDRRKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-14-10-18(23)15-6-8-19(25-3)16(20(15)27-14)11-26-21(24)13-5-7-17(22)12(2)9-13/h5-10H,4,11,22H2,1-3H3.
What are the key properties of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate has a molecular weight of 367.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 162671713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).