dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate

C26H39NO3 — CID 140998940

IUPACdodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(NC=C2CC=C(C)OC2)cc1
InChIInChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-19-29-26(28)24-15-17-25(18-16-24)27-20-23-14-13-22(2)30-21-23/h13,15-18,20,27H,3-12,14,19,21H2,1-2H3
InChIKeyIHPGQKACFJMOJY-UHFFFAOYSA-N
MW413.60 g/mol
LogP7.38
Rot. Bonds14

About dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate

dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate (PubChem CID 140998940) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate.

Molecular Properties

Compound Namedodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate
PubChem CID140998940
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Namedodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(NC=C2CC=C(C)OC2)cc1
InChIInChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-19-29-26(28)24-15-17-25(18-16-24)27-20-23-14-13-22(2)30-21-23/h13,15-18,20,27H,3-12,14,19,21H2,1-2H3
InChIKeyIHPGQKACFJMOJY-UHFFFAOYSA-N
XLogP7.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19868359
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CID 3404776
triacontyl 4-methylbenzoate
CID 151561667
octadecyl 4-bromobenzoate
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butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 23303316
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate?
The IUPAC name of dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate (CID 140998940) is dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate.
What is the SMILES notation for dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate?
The canonical SMILES for dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(NC=C2CC=C(C)OC2)cc1.
What is the InChIKey of dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate?
The InChIKey is IHPGQKACFJMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-19-29-26(28)24-15-17-25(18-16-24)27-20-23-14-13-22(2)30-21-23/h13,15-18,20,27H,3-12,14,19,21H2,1-2H3.
What are the key properties of dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate?
dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate has a molecular weight of 413.60 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate is sourced from PubChem (CID 140998940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).