[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate

C28H25BrN2O4 — CID 19121706

IUPAC[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-10-8-18(9-11-21)28(32)34-22-12-13-23-25(16-22)35-27(31)24(17-30)26(23)19-6-5-7-20(29)15-19/h5-13,15-16,26H,2-4,14,31H2,1H3
InChIKeyJJHDYMXECJTLJL-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.46
Rot. Bonds8

About [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate

[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate (PubChem CID 19121706) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
PubChem CID19121706
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-10-8-18(9-11-21)28(32)34-22-12-13-23-25(16-22)35-27(31)24(17-30)26(23)19-6-5-7-20(29)15-19/h5-13,15-16,26H,2-4,14,31H2,1H3
InChIKeyJJHDYMXECJTLJL-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-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[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-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[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-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121467
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[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-chlorobenzoate
CID 19121328

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate (CID 19121706) is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate.
What is the SMILES notation for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The canonical SMILES for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1.
What is the InChIKey of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The InChIKey is JJHDYMXECJTLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-2-3-4-14-33-21-10-8-18(9-11-21)28(32)34-22-12-13-23-25(16-22)35-27(31)24(17-30)26(23)19-6-5-7-20(29)15-19/h5-13,15-16,26H,2-4,14,31H2,1H3.
What are the key properties of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate 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-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate is sourced from PubChem (CID 19121706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).