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

C28H25BrN2O4 — CID 19125350

IUPAC[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
SMILESCCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-7-5-6-19(15-21)26-23-13-12-22(16-25(23)35-27(31)24(26)17-30)34-28(32)18-8-10-20(29)11-9-18/h5-13,15-16,26H,2-4,14,31H2,1H3
InChIKeyNXJSIYWSBBPMGE-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.46
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate (PubChem CID 19125350) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
PubChem CID19125350
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC Name[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
SMILESCCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-7-5-6-19(15-21)26-23-13-12-22(16-25(23)35-27(31)24(26)17-30)34-28(32)18-8-10-20(29)11-9-18/h5-13,15-16,26H,2-4,14,31H2,1H3
InChIKeyNXJSIYWSBBPMGE-UHFFFAOYSA-N
XLogP6.46
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125549
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate (CID 19125350) is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate is CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
The InChIKey is NXJSIYWSBBPMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-7-5-6-19(15-21)26-23-13-12-22(16-25(23)35-27(31)24(26)17-30)34-28(32)18-8-10-20(29)11-9-18/h5-13,15-16,26H,2-4,14,31H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate?
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate has a molecular weight of 533.42 g/mol, XLogP of 6.46, 8 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-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 19125350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).