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

C26H19ClN2O4 — CID 19125187

IUPAC[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESC=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)c1
InChIInChI=1S/C26H19ClN2O4/c1-2-12-31-17-7-5-6-16(13-17)24-20-11-10-18(14-23(20)33-25(29)21(24)15-28)32-26(30)19-8-3-4-9-22(19)27/h2-11,13-14,24H,1,12,29H2
InChIKeyQOSYHRQCMXLWFL-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.34
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (PubChem CID 19125187) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
PubChem CID19125187
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESC=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)c1
InChIInChI=1S/C26H19ClN2O4/c1-2-12-31-17-7-5-6-16(13-17)24-20-11-10-18(14-23(20)33-25(29)21(24)15-28)32-26(30)19-8-3-4-9-22(19)27/h2-11,13-14,24H,1,12,29H2
InChIKeyQOSYHRQCMXLWFL-UHFFFAOYSA-N
XLogP5.34
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125230
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124167
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125287

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (CID 19125187) is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The InChIKey is QOSYHRQCMXLWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-2-12-31-17-7-5-6-16(13-17)24-20-11-10-18(14-23(20)33-25(29)21(24)15-28)32-26(30)19-8-3-4-9-22(19)27/h2-11,13-14,24H,1,12,29H2.
What are the key properties of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate has a molecular weight of 458.90 g/mol, XLogP of 5.34, 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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 19125187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).