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

C26H21ClN2O4 — CID 19125108

IUPAC[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1
InChIInChI=1S/C26H21ClN2O4/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
InChIKeyFGIWAOUHQYRORE-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.57
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate (PubChem CID 19125108) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
PubChem CID19125108
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1
InChIInChI=1S/C26H21ClN2O4/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
InChIKeyFGIWAOUHQYRORE-UHFFFAOYSA-N
XLogP5.57
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.57
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-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[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-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125549
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19129791
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate (CID 19125108) is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate is CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The InChIKey is FGIWAOUHQYRORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/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-chlorobenzoate?
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate has a molecular weight of 460.92 g/mol, XLogP of 5.57, 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-chlorobenzoate is sourced from PubChem (CID 19125108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).