4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate

C43H42N2O7 — CID 139447124

IUPAC4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C(C)C)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1
InChIInChI=1S/C43H42N2O7/c1-4-23-49-34-17-19-35(20-18-34)50-42(47)29-13-15-30(16-14-29)43(48)51-36-21-22-40(52-41(46)28(2)3)33(25-36)26-44-45-27-39-37-11-7-5-9-31(37)24-32-10-6-8-12-38(32)39/h5-12,17-22,24-30H,4,13-16,23H2,1-3H3/b44-26+,45-27+
InChIKeyZUCJTYMCRWSKFN-FYAXVHQVSA-N
MW698.82 g/mol
LogP9.11
Rot. Bonds12

About 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 139447124) has the molecular formula C43H42N2O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID139447124
Molecular FormulaC43H42N2O7
Molecular Weight698.82 g/mol
Exact Mass698.30
IUPAC Name4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C(C)C)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1
InChIInChI=1S/C43H42N2O7/c1-4-23-49-34-17-19-35(20-18-34)50-42(47)29-13-15-30(16-14-29)43(48)51-36-21-22-40(52-41(46)28(2)3)33(25-36)26-44-45-27-39-37-11-7-5-9-31(37)24-32-10-6-8-12-38(32)39/h5-12,17-22,24-30H,4,13-16,23H2,1-3H3/b44-26+,45-27+
InChIKeyZUCJTYMCRWSKFN-FYAXVHQVSA-N
XLogP9.11
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 172933407
[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 123309807
4-O-[3-[[1,3-benzothiazol-2-yl(2-methylpropyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123765410
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187904
4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118410261
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate;6-(4-methylphenoxy)hexyl prop-2-enoate
CID 172921693
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187862

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate (CID 139447124) is 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate is CCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C(C)C)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1.
What is the InChIKey of 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is ZUCJTYMCRWSKFN-FYAXVHQVSA-N. The full InChI is InChI=1S/C43H42N2O7/c1-4-23-49-34-17-19-35(20-18-34)50-42(47)29-13-15-30(16-14-29)43(48)51-36-21-22-40(52-41(46)28(2)3)33(25-36)26-44-45-27-39-37-11-7-5-9-31(37)24-32-10-6-8-12-38(32)39/h5-12,17-22,24-30H,4,13-16,23H2,1-3H3/b44-26+,45-27+.
What are the key properties of 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate?
4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 698.82 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-(2-methylpropanoyloxy)phenyl] 1-O-(4-propoxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139447124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).