ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate

C23H19BrN2O5 — CID 10576791

IUPACethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O5/c1-2-30-22(28)18-14-19(26-21(27)15-6-4-3-5-7-15)23(29)31-20(18)12-13-25-17-10-8-16(24)9-11-17/h3-14,25H,2H2,1H3,(H,26,27)/b13-12+
InChIKeyNMAUDKDWDSIDAK-OUKQBFOZSA-N
MW483.32 g/mol
LogP4.91
Rot. Bonds7

About ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate

ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate (PubChem CID 10576791) has the molecular formula C23H19BrN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate
PubChem CID10576791
Molecular FormulaC23H19BrN2O5
Molecular Weight483.32 g/mol
Exact Mass482.05
IUPAC Nameethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O5/c1-2-30-22(28)18-14-19(26-21(27)15-6-4-3-5-7-15)23(29)31-20(18)12-13-25-17-10-8-16(24)9-11-17/h3-14,25H,2H2,1H3,(H,26,27)/b13-12+
InChIKeyNMAUDKDWDSIDAK-OUKQBFOZSA-N
XLogP4.91
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-acetyl-6-[(E)-2-anilinoethenyl]-2-oxopyran-3-yl]benzamide
CID 10809398
methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate
CID 1490610
ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate
CID 10345620
ethyl 5-[(4-methoxybenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
CID 1473621
N-(5-benzamido-6-methyl-2-oxopyran-3-yl)benzamide
CID 86259664
ethyl 5-[(2-methoxybenzoyl)amino]-2-methyl-6-oxopyran-3-carboxylate
CID 18891724
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
methyl 5-benzamido-2-(2-methoxy-2-oxoethyl)-6-oxopyran-3-carboxylate
CID 15192186
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 6-benzamido-4-oxochromene-2-carboxylate
CID 22471894

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate (CID 10576791) is ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate?
The InChIKey is NMAUDKDWDSIDAK-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19BrN2O5/c1-2-30-22(28)18-14-19(26-21(27)15-6-4-3-5-7-15)23(29)31-20(18)12-13-25-17-10-8-16(24)9-11-17/h3-14,25H,2H2,1H3,(H,26,27)/b13-12+.
What are the key properties of ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate?
ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate has a molecular weight of 483.32 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate is sourced from PubChem (CID 10576791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).