[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate

C26H21ClN2O3 — CID 19120713

IUPAC[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1
InChIInChI=1S/C26H21ClN2O3/c1-15(2)16-7-9-17(10-8-16)24-20-12-11-18(13-23(20)32-25(29)21(24)14-28)31-26(30)19-5-3-4-6-22(19)27/h3-13,15,24H,29H2,1-2H3
InChIKeyAXUUGXIWBRBXHJ-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.90
Rot. Bonds4

About [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (PubChem CID 19120713) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
PubChem CID19120713
Molecular FormulaC26H21ClN2O3
Molecular Weight444.92 g/mol
Exact Mass444.12
IUPAC Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1
InChIInChI=1S/C26H21ClN2O3/c1-15(2)16-7-9-17(10-8-16)24-20-12-11-18(13-23(20)32-25(29)21(24)14-28)31-26(30)19-5-3-4-6-22(19)27/h3-13,15,24H,29H2,1-2H3
InChIKeyAXUUGXIWBRBXHJ-UHFFFAOYSA-N
XLogP5.90
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19120754
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19121474
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19120776
methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate
CID 19124606
(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
CID 139582166

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (CID 19120713) is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is CC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The InChIKey is AXUUGXIWBRBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-15(2)16-7-9-17(10-8-16)24-20-12-11-18(13-23(20)32-25(29)21(24)14-28)31-26(30)19-5-3-4-6-22(19)27/h3-13,15,24H,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate has a molecular weight of 444.92 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 19120713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).