[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate

C37H28O5 — CID 59331100

IUPAC[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cc(C(C)=O)cc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H28O5/c1-23(38)25-20-26(24(2)39)22-27(21-25)36(40)42-31-18-14-29(15-19-31)37(28-12-16-30(41-3)17-13-28)34-10-6-4-8-32(34)33-9-5-7-11-35(33)37/h4-22H,1-3H3
InChIKeyXRKHQBKOZDVGIO-UHFFFAOYSA-N
MW552.63 g/mol
LogP7.68
Rot. Bonds7

About [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate

[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate (PubChem CID 59331100) has the molecular formula C37H28O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate.

Molecular Properties

Compound Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
PubChem CID59331100
Molecular FormulaC37H28O5
Molecular Weight552.63 g/mol
Exact Mass552.19
IUPAC Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cc(C(C)=O)cc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H28O5/c1-23(38)25-20-26(24(2)39)22-27(21-25)36(40)42-31-18-14-29(15-19-31)37(28-12-16-30(41-3)17-13-28)34-10-6-4-8-32(34)33-9-5-7-11-35(33)37/h4-22H,1-3H3
InChIKeyXRKHQBKOZDVGIO-UHFFFAOYSA-N
XLogP7.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
[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
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate
CID 58999425
9-(4-buta-1,3-dien-2-yloxyphenyl)-9-(4-methoxyphenyl)fluorene
CID 155719011
[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
[4-[bis[4-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[4-[N-(9,9-diphenylfluoren-2-yl)-4-(4-methoxyphenyl)anilino]phenyl]benzoate
CID 139978971
[4-[9-[4-(2-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 2-fluorobenzoate
CID 4034550

Frequently Asked Questions

What is the IUPAC name of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate?
The IUPAC name of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate (CID 59331100) is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate.
What is the SMILES notation for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate?
The canonical SMILES for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate is COc1ccc(C2(c3ccc(OC(=O)c4cc(C(C)=O)cc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate?
The InChIKey is XRKHQBKOZDVGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O5/c1-23(38)25-20-26(24(2)39)22-27(21-25)36(40)42-31-18-14-29(15-19-31)37(28-12-16-30(41-3)17-13-28)34-10-6-4-8-32(34)33-9-5-7-11-35(33)37/h4-22H,1-3H3.
What are the key properties of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate?
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate has a molecular weight of 552.63 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate is sourced from PubChem (CID 59331100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).