[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

C58H48O6 — CID 89403263

IUPAC[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(C3(c4ccc(-c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccc(OC(C)=O)c(C)c7)cc6C)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C58H48O6/c1-37-35-46(27-33-54(37)62-39(3)59)57(4,5)47-28-34-55(38(2)36-47)64-56(60)63-49-31-21-43(22-32-49)41-17-25-45(26-18-41)58(52-13-9-7-11-50(52)51-12-8-10-14-53(51)58)44-23-15-40(16-24-44)42-19-29-48(61-6)30-20-42/h7-36H,1-6H3
InChIKeyKCDFNBAZYYBLQT-UHFFFAOYSA-N
MW841.02 g/mol
LogP13.84
Rot. Bonds10

About [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (PubChem CID 89403263) has the molecular formula C58H48O6 and a molecular weight of 841.02 g/mol. Its IUPAC name is [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
PubChem CID89403263
Molecular FormulaC58H48O6
Molecular Weight841.02 g/mol
Exact Mass840.35
IUPAC Name[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(C3(c4ccc(-c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccc(OC(C)=O)c(C)c7)cc6C)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C58H48O6/c1-37-35-46(27-33-54(37)62-39(3)59)57(4,5)47-28-34-55(38(2)36-47)64-56(60)63-49-31-21-43(22-32-49)41-17-25-45(26-18-41)58(52-13-9-7-11-50(52)51-12-8-10-14-53(51)58)44-23-15-40(16-24-44)42-19-29-48(61-6)30-20-42/h7-36H,1-6H3
InChIKeyKCDFNBAZYYBLQT-UHFFFAOYSA-N
XLogP13.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 20709029
[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 59047681
methyl [4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] carbonate
CID 89179982
tert-butyl [4-[9-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]fluoren-9-yl]phenyl] carbonate
CID 68898007
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;[4-[6-[9-(6-methoxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxyphenyl]-(4-methylphenyl)methanone;[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;9-(4-methoxyphenyl)-9-[4-[2-methyl-4-[2-(4-methylphenyl)ethynyl]phenoxy]phenyl]fluorene;9-(4-methoxyphenyl)-9-[4-(3-methyl-4-phenylphenoxy)phenyl]fluorene;[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 158736902
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 71000391
[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
CID 59937331
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
CID 21349038
[4-[9-(4-benzoyloxyphenyl)fluoren-9-yl]phenyl] 4-[9-(4-acetylphenyl)fluoren-9-yl]benzoate;[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] acetate
CID 91347944
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The IUPAC name of [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (CID 89403263) is [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is COc1ccc(-c2ccc(C3(c4ccc(-c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccc(OC(C)=O)c(C)c7)cc6C)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The InChIKey is KCDFNBAZYYBLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48O6/c1-37-35-46(27-33-54(37)62-39(3)59)57(4,5)47-28-34-55(38(2)36-47)64-56(60)63-49-31-21-43(22-32-49)41-17-25-45(26-18-41)58(52-13-9-7-11-50(52)51-12-8-10-14-53(51)58)44-23-15-40(16-24-44)42-19-29-48(61-6)30-20-42/h7-36H,1-6H3.
What are the key properties of [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate has a molecular weight of 841.02 g/mol, XLogP of 13.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is sourced from PubChem (CID 89403263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).