ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate

C28H32N2O4 — CID 91423593

IUPACethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
SMILESCCOC(=O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2c(C)cccc21
InChIInChI=1S/C28H32N2O4/c1-3-33-28(31)19-23-16-21-11-12-24(17-22(21)18-26-20(2)8-6-9-25(23)26)34-15-7-13-29-27-10-4-5-14-30(27)32/h4-6,8-12,14,17,23,32H,3,7,13,15-16,18-19H2,1-2H3/b29-27-
InChIKeyUXTMXXFNGNJJIE-OHYPFYFLSA-N
MW460.57 g/mol
LogP4.59
Rot. Bonds8

About ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate

ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate (PubChem CID 91423593) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
PubChem CID91423593
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Nameethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
SMILESCCOC(=O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2c(C)cccc21
InChIInChI=1S/C28H32N2O4/c1-3-33-28(31)19-23-16-21-11-12-24(17-22(21)18-26-20(2)8-6-9-25(23)26)34-15-7-13-29-27-10-4-5-14-30(27)32/h4-6,8-12,14,17,23,32H,3,7,13,15-16,18-19H2,1-2H3/b29-27-
InChIKeyUXTMXXFNGNJJIE-OHYPFYFLSA-N
XLogP4.59
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate with MolForge

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Related Compounds

ethyl 2-[(9S)-14-[3-[(4-ethoxy-1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54537881
methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 10576726
ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54315824
2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 18518291
2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid
CID 90766832
ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate
CID 59904091
methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 59886960
ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate
CID 21306339
(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 59912193
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 5-[[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pentanoate
CID 54113482
ethyl 5-[(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]pentanoate
CID 14848615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?
The IUPAC name of ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate (CID 91423593) is ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate.
What is the SMILES notation for ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?
The canonical SMILES for ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate is CCOC(=O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2c(C)cccc21.
What is the InChIKey of ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?
The InChIKey is UXTMXXFNGNJJIE-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-3-33-28(31)19-23-16-21-11-12-24(17-22(21)18-26-20(2)8-6-9-25(23)26)34-15-7-13-29-27-10-4-5-14-30(27)32/h4-6,8-12,14,17,23,32H,3,7,13,15-16,18-19H2,1-2H3/b29-27-.
What are the key properties of ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate?
ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate has a molecular weight of 460.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate is sourced from PubChem (CID 91423593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).