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

C27H24N2O5 — CID 19121200

IUPAC[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H24N2O5/c1-2-14-31-20-10-8-18(9-11-20)26-22-13-12-21(15-24(22)34-27(29)23(26)16-28)33-25(30)17-32-19-6-4-3-5-7-19/h3-13,15,26H,2,14,17,29H2,1H3
InChIKeyLSMKWOGIUMWINQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.68
Rot. Bonds8

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

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19121200) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19121200
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H24N2O5/c1-2-14-31-20-10-8-18(9-11-20)26-22-13-12-21(15-24(22)34-27(29)23(26)16-28)33-25(30)17-32-19-6-4-3-5-7-19/h3-13,15,26H,2,14,17,29H2,1H3
InChIKeyLSMKWOGIUMWINQ-UHFFFAOYSA-N
XLogP4.68
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.68
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-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125120
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124954

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (CID 19121200) is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is LSMKWOGIUMWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-2-14-31-20-10-8-18(9-11-20)26-22-13-12-21(15-24(22)34-27(29)23(26)16-28)33-25(30)17-32-19-6-4-3-5-7-19/h3-13,15,26H,2,14,17,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 456.50 g/mol, XLogP of 4.68, 8 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-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19121200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).