[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate

C25H19BrN2O4 — CID 19125429

IUPAC[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1
InChIInChI=1S/C25H19BrN2O4/c1-2-30-16-7-5-6-15(12-16)23-19-11-10-17(13-22(19)32-24(28)20(23)14-27)31-25(29)18-8-3-4-9-21(18)26/h3-13,23H,2,28H2,1H3
InChIKeyJPEBSPAESFEJLU-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.29
Rot. Bonds5

About [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate

[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate (PubChem CID 19125429) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
PubChem CID19125429
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1
InChIInChI=1S/C25H19BrN2O4/c1-2-30-16-7-5-6-15(12-16)23-19-11-10-17(13-22(19)32-24(28)20(23)14-27)31-25(29)18-8-3-4-9-21(18)26/h3-13,23H,2,28H2,1H3
InChIKeyJPEBSPAESFEJLU-UHFFFAOYSA-N
XLogP5.29
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125440
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
CID 19126518

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate (CID 19125429) is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate is CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The InChIKey is JPEBSPAESFEJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-2-30-16-7-5-6-15(12-16)23-19-11-10-17(13-22(19)32-24(28)20(23)14-27)31-25(29)18-8-3-4-9-21(18)26/h3-13,23H,2,28H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate has a molecular weight of 491.34 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 19125429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).