[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate

C43H36O4 — CID 58999425

IUPAC[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate
SMILESCOc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc5cc(C(C)=O)ccc5c4)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C43H36O4/c1-25-19-34(20-26(2)40(25)46-6)43(38-13-9-7-11-36(38)37-12-8-10-14-39(37)43)35-21-27(3)41(28(4)22-35)47-42(45)33-18-17-31-23-30(29(5)44)15-16-32(31)24-33/h7-24H,1-6H3
InChIKeyBHTQXNYDSTUWLV-UHFFFAOYSA-N
MW616.76 g/mol
LogP9.87
Rot. Bonds6

About [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate

[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate (PubChem CID 58999425) has the molecular formula C43H36O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate
PubChem CID58999425
Molecular FormulaC43H36O4
Molecular Weight616.76 g/mol
Exact Mass616.26
IUPAC Name[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate
SMILESCOc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc5cc(C(C)=O)ccc5c4)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C43H36O4/c1-25-19-34(20-26(2)40(25)46-6)43(38-13-9-7-11-36(38)37-12-8-10-14-39(37)43)35-21-27(3)41(28(4)22-35)47-42(45)33-18-17-31-23-30(29(5)44)15-16-32(31)24-33/h7-24H,1-6H3
InChIKeyBHTQXNYDSTUWLV-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 59.87
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-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
[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] benzoate
CID 21349038
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate
CID 58107256
(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate
CID 58800525
4-[9-(4-acetylphenyl)fluoren-9-yl]benzamide
CID 123463090

Frequently Asked Questions

What is the IUPAC name of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate?
The IUPAC name of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate (CID 58999425) is [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate.
What is the SMILES notation for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate?
The canonical SMILES for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate is COc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc5cc(C(C)=O)ccc5c4)c(C)c3)c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate?
The InChIKey is BHTQXNYDSTUWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O4/c1-25-19-34(20-26(2)40(25)46-6)43(38-13-9-7-11-36(38)37-12-8-10-14-39(37)43)35-21-27(3)41(28(4)22-35)47-42(45)33-18-17-31-23-30(29(5)44)15-16-32(31)24-33/h7-24H,1-6H3.
What are the key properties of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate?
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 9.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 6-acetylnaphthalene-2-carboxylate is sourced from PubChem (CID 58999425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).