[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate

C41H30O4 — CID 3091653

IUPAC[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1
InChIInChI=1S/C41H30O4/c1-27-9-7-11-29(25-27)39(42)44-33-21-17-31(18-22-33)41(37-15-5-3-13-35(37)36-14-4-6-16-38(36)41)32-19-23-34(24-20-32)45-40(43)30-12-8-10-28(2)26-30/h3-26H,1-2H3
InChIKeyOPZFPXJHEKUCTJ-UHFFFAOYSA-N
MW586.69 g/mol
LogP9.10
Rot. Bonds6

About [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate

[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate (PubChem CID 3091653) has the molecular formula C41H30O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
PubChem CID3091653
Molecular FormulaC41H30O4
Molecular Weight586.69 g/mol
Exact Mass586.21
IUPAC Name[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1
InChIInChI=1S/C41H30O4/c1-27-9-7-11-29(25-27)39(42)44-33-21-17-31(18-22-33)41(37-15-5-3-13-35(37)36-14-4-6-16-38(36)41)32-19-23-34(24-20-32)45-40(43)30-12-8-10-28(2)26-30/h3-26H,1-2H3
InChIKeyOPZFPXJHEKUCTJ-UHFFFAOYSA-N
XLogP9.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
(4-acetylphenyl) 3-methylbenzoate
CID 795319
methyl [4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] carbonate
CID 89179982
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190
[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
[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone
CID 67472775
2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
CID 157291601
[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092111
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634

Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate (CID 3091653) is [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)c1.
What is the InChIKey of [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate?
The InChIKey is OPZFPXJHEKUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O4/c1-27-9-7-11-29(25-27)39(42)44-33-21-17-31(18-22-33)41(37-15-5-3-13-35(37)36-14-4-6-16-38(36)41)32-19-23-34(24-20-32)45-40(43)30-12-8-10-28(2)26-30/h3-26H,1-2H3.
What are the key properties of [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate?
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate has a molecular weight of 586.69 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).