(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

C25H27NO7 — CID 41279510

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H27NO7/c1-6-15-7-8-17-16(10-23(27)33-20(17)9-15)13-32-25(29)18-11-21(30-4)22(31-5)12-19(18)26-24(28)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,26,28)
InChIKeyJMSRRBXATGYCHA-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.32
Rot. Bonds8

About (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (PubChem CID 41279510) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
PubChem CID41279510
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H27NO7/c1-6-15-7-8-17-16(10-23(27)33-20(17)9-15)13-32-25(29)18-11-21(30-4)22(31-5)12-19(18)26-24(28)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,26,28)
InChIKeyJMSRRBXATGYCHA-UHFFFAOYSA-N
XLogP4.32
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279511
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183
(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 27146435
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(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-(methanesulfonamido)benzoate
CID 7740586
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (CID 41279510) is (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is CCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The InChIKey is JMSRRBXATGYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-6-15-7-8-17-16(10-23(27)33-20(17)9-15)13-32-25(29)18-11-21(30-4)22(31-5)12-19(18)26-24(28)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,26,28).
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate has a molecular weight of 453.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 41279510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).