ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate

C20H16BrN5O4 — CID 46806716

IUPACethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(Cn3nnc(-c4ccc(Br)cc4)n3)cc(=O)oc2c1
InChIInChI=1S/C20H16BrN5O4/c1-2-29-20(28)22-15-7-8-16-13(9-18(27)30-17(16)10-15)11-26-24-19(23-25-26)12-3-5-14(21)6-4-12/h3-10H,2,11H2,1H3,(H,22,28)
InChIKeyVWWPYYBSRVOFPR-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.83
Rot. Bonds5

About ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 46806716) has the molecular formula C20H16BrN5O4 and a molecular weight of 470.28 g/mol. Its IUPAC name is ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate
PubChem CID46806716
Molecular FormulaC20H16BrN5O4
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC Nameethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(Cn3nnc(-c4ccc(Br)cc4)n3)cc(=O)oc2c1
InChIInChI=1S/C20H16BrN5O4/c1-2-29-20(28)22-15-7-8-16-13(9-18(27)30-17(16)10-15)11-26-24-19(23-25-26)12-3-5-14(21)6-4-12/h3-10H,2,11H2,1H3,(H,22,28)
InChIKeyVWWPYYBSRVOFPR-UHFFFAOYSA-N
XLogP3.83
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
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methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
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[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
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ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
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[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
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ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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ethyl N-[4-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]-2-oxochromen-7-yl]carbamate
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ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate (CID 46806716) is ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(Cn3nnc(-c4ccc(Br)cc4)n3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is VWWPYYBSRVOFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O4/c1-2-29-20(28)22-15-7-8-16-13(9-18(27)30-17(16)10-15)11-26-24-19(23-25-26)12-3-5-14(21)6-4-12/h3-10H,2,11H2,1H3,(H,22,28).
What are the key properties of ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 470.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 46806716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).