bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)

C78H72O20 — CID 161478119

IUPACbis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
SMILESCOc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.Cc1ccc(OC(=O)C#CC(=O)Oc2ccc(C)cc2)cc1.O=C(C#CC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C22H24O6.C18H14O4.C16H10O4/c2*1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16;1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h2*3-10,19-20H,11-14H2,1-2H3;3-10H,1-2H3;1-10H
InChIKeyWDZHMROYFOCELU-UHFFFAOYSA-N
MW1329.41 g/mol
LogP13.08
Rot. Bonds16

About bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)

bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate) (PubChem CID 161478119) has the molecular formula C78H72O20 and a molecular weight of 1329.41 g/mol. Its IUPAC name is bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate).

Molecular Properties

Compound Namebis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
PubChem CID161478119
Molecular FormulaC78H72O20
Molecular Weight1329.41 g/mol
Exact Mass1328.46
IUPAC Namebis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
SMILESCOc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.Cc1ccc(OC(=O)C#CC(=O)Oc2ccc(C)cc2)cc1.O=C(C#CC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C22H24O6.C18H14O4.C16H10O4/c2*1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16;1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h2*3-10,19-20H,11-14H2,1-2H3;3-10H,1-2H3;1-10H
InChIKeyWDZHMROYFOCELU-UHFFFAOYSA-N
XLogP13.08
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.41
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
bis(4-ethoxycarbonylphenyl) but-2-ynedioate;bis(4-ethylphenyl) but-2-ynedioate;bis(4-heptoxycarbonylphenyl) but-2-enedioate;bis(4-heptoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-heptylphenyl) but-2-enedioate;bis(4-heptylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-hexoxyphenyl) but-2-enedioate;bis(4-methoxyphenyl) but-2-ynedioate;bis(bis(4-methylphenyl) but-2-ynedioate);diphenyl but-2-ynedioate;[4-(4-ethylbenzoyl)oxycyclohexyl] 4-ethylbenzoate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate);bis([4-(4-methylbenzoyl)oxycyclohexyl] 4-methylbenzoate)
CID 159211886
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
(4-methoxycyclohexyl) benzoate
CID 101493670
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
anisole;methyl 4-methoxybenzoate
CID 158093995
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)?
The IUPAC name of bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate) (CID 161478119) is bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate).
What is the SMILES notation for bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)?
The canonical SMILES for bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate) is COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OC)cc3)CC2)cc1.Cc1ccc(OC(=O)C#CC(=O)Oc2ccc(C)cc2)cc1.O=C(C#CC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)?
The InChIKey is WDZHMROYFOCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24O6.C18H14O4.C16H10O4/c2*1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16;1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h2*3-10,19-20H,11-14H2,1-2H3;3-10H,1-2H3;1-10H.
What are the key properties of bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)?
bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate) has a molecular weight of 1329.41 g/mol, XLogP of 13.08, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate) is sourced from PubChem (CID 161478119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).