[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate

C26H21ClN2O4 — CID 19121624

IUPAC[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN2O4/c1-2-13-31-19-9-5-17(6-10-19)26(30)32-20-11-12-21-23(14-20)33-25(29)22(15-28)24(21)16-3-7-18(27)8-4-16/h3-12,14,24H,2,13,29H2,1H3
InChIKeyLODAFXRDSIEDKB-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.57
Rot. Bonds6

About [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate

[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate (PubChem CID 19121624) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
PubChem CID19121624
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN2O4/c1-2-13-31-19-9-5-17(6-10-19)26(30)32-20-11-12-21-23(14-20)33-25(29)22(15-28)24(21)16-3-7-18(27)8-4-16/h3-12,14,24H,2,13,29H2,1H3
InChIKeyLODAFXRDSIEDKB-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-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127857
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128039

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate?
The IUPAC name of [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate (CID 19121624) is [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate.
What is the SMILES notation for [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate?
The canonical SMILES for [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate?
The InChIKey is LODAFXRDSIEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-2-13-31-19-9-5-17(6-10-19)26(30)32-20-11-12-21-23(14-20)33-25(29)22(15-28)24(21)16-3-7-18(27)8-4-16/h3-12,14,24H,2,13,29H2,1H3.
What are the key properties of [2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate?
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate 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-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate is sourced from PubChem (CID 19121624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).