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

C28H26N2O5 — CID 19121146

IUPAC[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCC)cc1
InChIInChI=1S/C28H26N2O5/c1-3-15-33-19-11-9-18(10-12-19)28(31)34-20-13-14-22-25(16-20)35-27(30)23(17-29)26(22)21-7-5-6-8-24(21)32-4-2/h5-14,16,26H,3-4,15,30H2,1-2H3
InChIKeyVVWZDQCGTMMMDY-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.31
Rot. Bonds8

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

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate (PubChem CID 19121146) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
PubChem CID19121146
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCC)cc1
InChIInChI=1S/C28H26N2O5/c1-3-15-33-19-11-9-18(10-12-19)28(31)34-20-13-14-22-25(16-20)35-27(30)23(17-29)26(22)21-7-5-6-8-24(21)32-4-2/h5-14,16,26H,3-4,15,30H2,1-2H3
InChIKeyVVWZDQCGTMMMDY-UHFFFAOYSA-N
XLogP5.31
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.31
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-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128063
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19129009
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121467
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate (CID 19121146) is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCC)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?
The InChIKey is VVWZDQCGTMMMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-15-33-19-11-9-18(10-12-19)28(31)34-20-13-14-22-25(16-20)35-27(30)23(17-29)26(22)21-7-5-6-8-24(21)32-4-2/h5-14,16,26H,3-4,15,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate has a molecular weight of 470.53 g/mol, XLogP of 5.31, 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-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate is sourced from PubChem (CID 19121146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).