ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate

C19H16BrNO4 — CID 22578505

IUPACethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)c1
InChIInChI=1S/C19H16BrNO4/c1-2-24-19(23)12-4-3-5-16(10-12)21-18(22)14-8-13-9-15(20)6-7-17(13)25-11-14/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyWNJXMFYJCNCPIY-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.04
Rot. Bonds4

About ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate

ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate (PubChem CID 22578505) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate
PubChem CID22578505
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Nameethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)c1
InChIInChI=1S/C19H16BrNO4/c1-2-24-19(23)12-4-3-5-16(10-12)21-18(22)14-8-13-9-15(20)6-7-17(13)25-11-14/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyWNJXMFYJCNCPIY-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate (CID 22578505) is ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)c1.
What is the InChIKey of ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate?
The InChIKey is WNJXMFYJCNCPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-2-24-19(23)12-4-3-5-16(10-12)21-18(22)14-8-13-9-15(20)6-7-17(13)25-11-14/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate?
ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate has a molecular weight of 402.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 22578505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).