methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate

C21H18BrNO7 — CID 43046921

IUPACmethyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
SMILESCCOC(=O)Nc1ccc2c(COc3ccc(C(=O)OC)cc3Br)cc(=O)oc2c1
InChIInChI=1S/C21H18BrNO7/c1-3-28-21(26)23-14-5-6-15-13(9-19(24)30-18(15)10-14)11-29-17-7-4-12(8-16(17)22)20(25)27-2/h4-10H,3,11H2,1-2H3,(H,23,26)
InChIKeyXUIBYNSMXFSJEM-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.49
Rot. Bonds6

About methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate

methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate (PubChem CID 43046921) has the molecular formula C21H18BrNO7 and a molecular weight of 476.28 g/mol. Its IUPAC name is methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
PubChem CID43046921
Molecular FormulaC21H18BrNO7
Molecular Weight476.28 g/mol
Exact Mass475.03
IUPAC Namemethyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
SMILESCCOC(=O)Nc1ccc2c(COc3ccc(C(=O)OC)cc3Br)cc(=O)oc2c1
InChIInChI=1S/C21H18BrNO7/c1-3-28-21(26)23-14-5-6-15-13(9-19(24)30-18(15)10-14)11-29-17-7-4-12(8-16(17)22)20(25)27-2/h4-10H,3,11H2,1-2H3,(H,23,26)
InChIKeyXUIBYNSMXFSJEM-UHFFFAOYSA-N
XLogP4.49
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate with MolForge

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
CID 7846163
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374694
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate (CID 43046921) is methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate is CCOC(=O)Nc1ccc2c(COc3ccc(C(=O)OC)cc3Br)cc(=O)oc2c1.
What is the InChIKey of methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate?
The InChIKey is XUIBYNSMXFSJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO7/c1-3-28-21(26)23-14-5-6-15-13(9-19(24)30-18(15)10-14)11-29-17-7-4-12(8-16(17)22)20(25)27-2/h4-10H,3,11H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate?
methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate has a molecular weight of 476.28 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate is sourced from PubChem (CID 43046921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).