[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate

C64H54O9 — CID 169303376

IUPAC[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate
SMILESCOc1ccc(-c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6ccc(-c7c8ccccc8c(Cc8ccc(OC(C)=O)cc8)c8ccccc78)cc6)cc5)CCCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C64H54O9/c1-41-38-46(20-34-59(41)68-4)47-21-35-60(42(2)39-47)73-63(67)72-53-32-24-49(25-33-53)64(36-10-5-11-37-64)48-22-30-52(31-23-48)71-62(66)70-51-28-18-45(19-29-51)61-56-14-8-6-12-54(56)58(55-13-7-9-15-57(55)61)40-44-16-26-50(27-17-44)69-43(3)65/h6-9,12-35,38-39H,5,10-11,36-37,40H2,1-4H3
InChIKeyNNEHQDIACIIWLV-UHFFFAOYSA-N
MW967.13 g/mol
LogP15.87
Rot. Bonds12

About [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate

[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate (PubChem CID 169303376) has the molecular formula C64H54O9 and a molecular weight of 967.13 g/mol. Its IUPAC name is [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate
PubChem CID169303376
Molecular FormulaC64H54O9
Molecular Weight967.13 g/mol
Exact Mass966.38
IUPAC Name[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate
SMILESCOc1ccc(-c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6ccc(-c7c8ccccc8c(Cc8ccc(OC(C)=O)cc8)c8ccccc78)cc6)cc5)CCCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C64H54O9/c1-41-38-46(20-34-59(41)68-4)47-21-35-60(42(2)39-47)73-63(67)72-53-32-24-49(25-33-53)64(36-10-5-11-37-64)48-22-30-52(31-23-48)71-62(66)70-51-28-18-45(19-29-51)61-56-14-8-6-12-54(56)58(55-13-7-9-15-57(55)61)40-44-16-26-50(27-17-44)69-43(3)65/h6-9,12-35,38-39H,5,10-11,36-37,40H2,1-4H3
InChIKeyNNEHQDIACIIWLV-UHFFFAOYSA-N
XLogP15.87
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate (CID 169303376) is [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate is COc1ccc(-c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6ccc(-c7c8ccccc8c(Cc8ccc(OC(C)=O)cc8)c8ccccc78)cc6)cc5)CCCCC4)cc3)c(C)c2)cc1C.
What is the InChIKey of [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate?
The InChIKey is NNEHQDIACIIWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54O9/c1-41-38-46(20-34-59(41)68-4)47-21-35-60(42(2)39-47)73-63(67)72-53-32-24-49(25-33-53)64(36-10-5-11-37-64)48-22-30-52(31-23-48)71-62(66)70-51-28-18-45(19-29-51)61-56-14-8-6-12-54(56)58(55-13-7-9-15-57(55)61)40-44-16-26-50(27-17-44)69-43(3)65/h6-9,12-35,38-39H,5,10-11,36-37,40H2,1-4H3.
What are the key properties of [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate?
[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate has a molecular weight of 967.13 g/mol, XLogP of 15.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate is sourced from PubChem (CID 169303376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).