(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate

C23H22N2O4 — CID 156868693

IUPAC(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate
SMILES[H]/N=C(\OC(=O)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CC=C2OCC
InChIInChI=1S/C23H22N2O4/c1-4-27-21-11-9-17-18(21)6-5-7-19(17)22(25)29-23(26)15-8-10-20(28-14(2)3)16(12-15)13-24/h5-8,10-12,14,25H,4,9H2,1-3H3/b25-22-
InChIKeyPIMUUSYIWHLFGW-LVWGJNHUSA-N
MW390.44 g/mol
LogP4.46
Rot. Bonds6

About (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate

(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate (PubChem CID 156868693) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate
PubChem CID156868693
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate
SMILES[H]/N=C(\OC(=O)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CC=C2OCC
InChIInChI=1S/C23H22N2O4/c1-4-27-21-11-9-17-18(21)6-5-7-19(17)22(25)29-23(26)15-8-10-20(28-14(2)3)16(12-15)13-24/h5-8,10-12,14,25H,4,9H2,1-3H3/b25-22-
InChIKeyPIMUUSYIWHLFGW-LVWGJNHUSA-N
XLogP4.46
TPSA92.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 138703182
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate
CID 142470717
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] N,N-dimethylcarbamate
CID 142470702
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-amino-3-hydroxybutanoate
CID 142470674
[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 174113008
propan-2-yl 3-ethoxy-4-propan-2-yloxybenzoate
CID 82186234
2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
CID 142470726
2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
CID 85471400
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
CID 54576500
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate?
The IUPAC name of (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate (CID 156868693) is (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate.
What is the SMILES notation for (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate?
The canonical SMILES for (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate is [H]/N=C(\OC(=O)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CC=C2OCC.
What is the InChIKey of (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate?
The InChIKey is PIMUUSYIWHLFGW-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-4-27-21-11-9-17-18(21)6-5-7-19(17)22(25)29-23(26)15-8-10-20(28-14(2)3)16(12-15)13-24/h5-8,10-12,14,25H,4,9H2,1-3H3/b25-22-.
What are the key properties of (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate?
(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate has a molecular weight of 390.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate is sourced from PubChem (CID 156868693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).