[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate

C23H17ClN2O5 — CID 19122513

IUPAC[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccco2)ccc1Cl
InChIInChI=1S/C23H17ClN2O5/c1-13-9-14(5-7-18(13)24)29-12-21(27)30-15-4-6-16-20(10-15)31-23(26)17(11-25)22(16)19-3-2-8-28-19/h2-10,22H,12,26H2,1H3
InChIKeyHURRYMSSMYATEP-UHFFFAOYSA-N
MW436.85 g/mol
LogP4.44
Rot. Bonds5

About [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate

[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 19122513) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID19122513
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccco2)ccc1Cl
InChIInChI=1S/C23H17ClN2O5/c1-13-9-14(5-7-18(13)24)29-12-21(27)30-15-4-6-16-20(10-15)31-23(26)17(11-25)22(16)19-3-2-8-28-19/h2-10,22H,12,26H2,1H3
InChIKeyHURRYMSSMYATEP-UHFFFAOYSA-N
XLogP4.44
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124016
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122479
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
CID 19122597
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120838
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126672
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate (CID 19122513) is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccco2)ccc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is HURRYMSSMYATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-13-9-14(5-7-18(13)24)29-12-21(27)30-15-4-6-16-20(10-15)31-23(26)17(11-25)22(16)19-3-2-8-28-19/h2-10,22H,12,26H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 436.85 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 19122513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).