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

C26H21BrN2O4 — CID 19125110

IUPAC[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C26H21BrN2O4/c1-2-12-31-19-5-3-4-17(13-19)24-21-11-10-20(14-23(21)33-25(29)22(24)15-28)32-26(30)16-6-8-18(27)9-7-16/h3-11,13-14,24H,2,12,29H2,1H3
InChIKeyOIJKWIVMCJPXAL-UHFFFAOYSA-N
MW505.37 g/mol
LogP5.68
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate (PubChem CID 19125110) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
PubChem CID19125110
Molecular FormulaC26H21BrN2O4
Molecular Weight505.37 g/mol
Exact Mass504.07
IUPAC Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C26H21BrN2O4/c1-2-12-31-19-5-3-4-17(13-19)24-21-11-10-20(14-23(21)33-25(29)22(24)15-28)32-26(30)16-6-8-18(27)9-7-16/h3-11,13-14,24H,2,12,29H2,1H3
InChIKeyOIJKWIVMCJPXAL-UHFFFAOYSA-N
XLogP5.68
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.68
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-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128231
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19125260
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate (CID 19125110) is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate is CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The InChIKey is OIJKWIVMCJPXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-2-12-31-19-5-3-4-17(13-19)24-21-11-10-20(14-23(21)33-25(29)22(24)15-28)32-26(30)16-6-8-18(27)9-7-16/h3-11,13-14,24H,2,12,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate has a molecular weight of 505.37 g/mol, XLogP of 5.68, 6 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-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 19125110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).