[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate

C27H23ClN2O6 — CID 19123017

IUPAC[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-3-33-22-10-7-16(11-24(22)32-2)26-20-9-8-19(13-23(20)36-27(30)21(26)14-29)35-25(31)15-34-18-6-4-5-17(28)12-18/h4-13,26H,3,15,30H2,1-2H3
InChIKeyODPPOTZJEAFPPT-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.95
Rot. Bonds8

About [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19123017) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
PubChem CID19123017
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-3-33-22-10-7-16(11-24(22)32-2)26-20-9-8-19(13-23(20)36-27(30)21(26)14-29)35-25(31)15-34-18-6-4-5-17(28)12-18/h4-13,26H,3,15,30H2,1-2H3
InChIKeyODPPOTZJEAFPPT-UHFFFAOYSA-N
XLogP4.95
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19127253
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
CID 19122995
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19127160
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19123297
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124154
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127110

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19123017) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is ODPPOTZJEAFPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-3-33-22-10-7-16(11-24(22)32-2)26-20-9-8-19(13-23(20)36-27(30)21(26)14-29)35-25(31)15-34-18-6-4-5-17(28)12-18/h4-13,26H,3,15,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 506.94 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19123017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).