2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate

C17H19N3O5 — CID 168544992

IUPAC2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(O)CO)cc1NC=C(C#N)C#N
InChIInChI=1S/C17H19N3O5/c1-2-5-24-16-4-3-13(17(23)25-11-14(22)10-21)6-15(16)20-9-12(7-18)8-19/h3-4,6,9,14,20-22H,2,5,10-11H2,1H3
InChIKeyDOXQUFJZRKQNAV-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.33
Rot. Bonds9

About 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate

2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate (PubChem CID 168544992) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
PubChem CID168544992
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(O)CO)cc1NC=C(C#N)C#N
InChIInChI=1S/C17H19N3O5/c1-2-5-24-16-4-3-13(17(23)25-11-14(22)10-21)6-15(16)20-9-12(7-18)8-19/h3-4,6,9,14,20-22H,2,5,10-11H2,1H3
InChIKeyDOXQUFJZRKQNAV-UHFFFAOYSA-N
XLogP1.33
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
CID 168594330
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
2,3-dihydroxypropyl 3-(furan-2-yl)-4-propoxybenzoate
CID 168528271
methyl 3-formamido-4-propoxybenzoate
CID 135191960
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate?
The IUPAC name of 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate (CID 168544992) is 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(O)CO)cc1NC=C(C#N)C#N.
What is the InChIKey of 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate?
The InChIKey is DOXQUFJZRKQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-5-24-16-4-3-13(17(23)25-11-14(22)10-21)6-15(16)20-9-12(7-18)8-19/h3-4,6,9,14,20-22H,2,5,10-11H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate?
2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate has a molecular weight of 345.36 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate is sourced from PubChem (CID 168544992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).