[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate

C35H26O4 — CID 58943087

IUPAC[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C35H26O4/c1-23(36)24-8-7-9-25(22-24)34(37)39-29-20-16-27(17-21-29)35(26-14-18-28(38-2)19-15-26)32-12-5-3-10-30(32)31-11-4-6-13-33(31)35/h3-22H,1-2H3
InChIKeyXKQFNYANJPOAMV-UHFFFAOYSA-N
MW510.59 g/mol
LogP7.48
Rot. Bonds6

About [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate

[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate (PubChem CID 58943087) has the molecular formula C35H26O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
PubChem CID58943087
Molecular FormulaC35H26O4
Molecular Weight510.59 g/mol
Exact Mass510.18
IUPAC Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C35H26O4/c1-23(36)24-8-7-9-25(22-24)34(37)39-29-20-16-27(17-21-29)35(26-14-18-28(38-2)19-15-26)32-12-5-3-10-30(32)31-11-4-6-13-33(31)35/h3-22H,1-2H3
InChIKeyXKQFNYANJPOAMV-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate?
The IUPAC name of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate (CID 58943087) is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate.
What is the SMILES notation for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate?
The canonical SMILES for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate is COc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate?
The InChIKey is XKQFNYANJPOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O4/c1-23(36)24-8-7-9-25(22-24)34(37)39-29-20-16-27(17-21-29)35(26-14-18-28(38-2)19-15-26)32-12-5-3-10-30(32)31-11-4-6-13-33(31)35/h3-22H,1-2H3.
What are the key properties of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate?
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate has a molecular weight of 510.59 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate is sourced from PubChem (CID 58943087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).