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

C27H24N2O4 — CID 19121188

IUPAC[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)cc1
InChIInChI=1S/C27H24N2O4/c1-3-14-31-19-10-8-18(9-11-19)25-22-13-12-20(15-24(22)33-26(29)23(25)16-28)32-27(30)21-7-5-4-6-17(21)2/h4-13,15,25H,3,14,29H2,1-2H3
InChIKeyZAVYSHBNLNLHHJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.22
Rot. Bonds6

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

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate (PubChem CID 19121188) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
PubChem CID19121188
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)cc1
InChIInChI=1S/C27H24N2O4/c1-3-14-31-19-10-8-18(9-11-19)25-22-13-12-20(15-24(22)33-26(29)23(25)16-28)32-27(30)21-7-5-4-6-17(21)2/h4-13,15,25H,3,14,29H2,1-2H3
InChIKeyZAVYSHBNLNLHHJ-UHFFFAOYSA-N
XLogP5.22
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19125900
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
CID 139582166
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
CID 19126126
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128094

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate (CID 19121188) is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate?
The InChIKey is ZAVYSHBNLNLHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-3-14-31-19-10-8-18(9-11-19)25-22-13-12-20(15-24(22)33-26(29)23(25)16-28)32-27(30)21-7-5-4-6-17(21)2/h4-13,15,25H,3,14,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate?
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate has a molecular weight of 440.50 g/mol, XLogP of 5.22, 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-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate is sourced from PubChem (CID 19121188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).