(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate

C20H17NO5 — CID 2582002

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C20H17NO5/c1-12-6-7-17-15(10-19(23)26-18(17)8-12)11-25-20(24)14-4-3-5-16(9-14)21-13(2)22/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyYUAIMDXDCLYQRB-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.42
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate (PubChem CID 2582002) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
PubChem CID2582002
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C20H17NO5/c1-12-6-7-17-15(10-19(23)26-18(17)8-12)11-25-20(24)14-4-3-5-16(9-14)21-13(2)22/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyYUAIMDXDCLYQRB-UHFFFAOYSA-N
XLogP3.42
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 41180290
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
N-[4-[(7-methyl-2-oxochromen-4-yl)methoxy]phenyl]acetamide
CID 11738812
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate (CID 2582002) is (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate?
The InChIKey is YUAIMDXDCLYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-6-7-17-15(10-19(23)26-18(17)8-12)11-25-20(24)14-4-3-5-16(9-14)21-13(2)22/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 2582002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).