[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

C27H23ClN2O4 — CID 19121328

IUPAC[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C27H23ClN2O4/c1-2-3-13-32-20-9-7-17(8-10-20)25-22-12-11-21(15-24(22)34-26(30)23(25)16-29)33-27(31)18-5-4-6-19(28)14-18/h4-12,14-15,25H,2-3,13,30H2,1H3
InChIKeyUEAGSOUROYSVIM-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.96
Rot. Bonds7

About [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19121328) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
PubChem CID19121328
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C27H23ClN2O4/c1-2-3-13-32-20-9-7-17(8-10-20)25-22-12-11-21(15-24(22)34-26(30)23(25)16-29)33-27(31)18-5-4-6-19(28)14-18/h4-12,14-15,25H,2-3,13,30H2,1H3
InChIKeyUEAGSOUROYSVIM-UHFFFAOYSA-N
XLogP5.96
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.96
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-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate
CID 19126357
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129456
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125815
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (CID 19121328) is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1.
What is the InChIKey of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The InChIKey is UEAGSOUROYSVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-2-3-13-32-20-9-7-17(8-10-20)25-22-12-11-21(15-24(22)34-26(30)23(25)16-29)33-27(31)18-5-4-6-19(28)14-18/h4-12,14-15,25H,2-3,13,30H2,1H3.
What are the key properties of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 474.94 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).