methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate

C20H18ClNO4 — CID 9347596

IUPACmethyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cc(=O)oc3cc(C)c(Cl)cc23)c1
InChIInChI=1S/C20H18ClNO4/c1-11-4-5-13(20(24)25-3)7-17(11)22-10-14-8-19(23)26-18-6-12(2)16(21)9-15(14)18/h4-9,22H,10H2,1-3H3
InChIKeyAVHKKEHLTVMYOW-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate

methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate (PubChem CID 9347596) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
PubChem CID9347596
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Namemethyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cc(=O)oc3cc(C)c(Cl)cc23)c1
InChIInChI=1S/C20H18ClNO4/c1-11-4-5-13(20(24)25-3)7-17(11)22-10-14-8-19(23)26-18-6-12(2)16(21)9-15(14)18/h4-9,22H,10H2,1-3H3
InChIKeyAVHKKEHLTVMYOW-UHFFFAOYSA-N
XLogP4.46
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.46
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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534296
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262853
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate (CID 9347596) is methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2cc(=O)oc3cc(C)c(Cl)cc23)c1.
What is the InChIKey of methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate?
The InChIKey is AVHKKEHLTVMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-11-4-5-13(20(24)25-3)7-17(11)22-10-14-8-19(23)26-18-6-12(2)16(21)9-15(14)18/h4-9,22H,10H2,1-3H3.
What are the key properties of methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate?
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate has a molecular weight of 371.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 9347596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).