2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

C20H25NO6 — CID 140998941

IUPAC2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC=C2C(=O)OCOC2=O)cc1
InChIInChI=1S/C20H25NO6/c1-3-5-6-14(4-2)12-25-18(22)15-7-9-16(10-8-15)21-11-17-19(23)26-13-27-20(17)24/h7-11,14,21H,3-6,12-13H2,1-2H3
InChIKeyZARVDTZGJXFYMN-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.41
Rot. Bonds9

About 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 140998941) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID140998941
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC=C2C(=O)OCOC2=O)cc1
InChIInChI=1S/C20H25NO6/c1-3-5-6-14(4-2)12-25-18(22)15-7-9-16(10-8-15)21-11-17-19(23)26-13-27-20(17)24/h7-11,14,21H,3-6,12-13H2,1-2H3
InChIKeyZARVDTZGJXFYMN-UHFFFAOYSA-N
XLogP3.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 163772746
butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 23303316
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 145093183
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 140998941) is 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC=C2C(=O)OCOC2=O)cc1.
What is the InChIKey of 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is ZARVDTZGJXFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-3-5-6-14(4-2)12-25-18(22)15-7-9-16(10-8-15)21-11-17-19(23)26-13-27-20(17)24/h7-11,14,21H,3-6,12-13H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 375.42 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 140998941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).