phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate

C46H38O4 — CID 90136472

IUPACphenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate
SMILESCC(CC1(C2(CC(C)C(=O)Oc3ccccc3)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C(=O)Oc1ccccc1
InChIInChI=1S/C46H38O4/c1-31(43(47)49-33-17-5-3-6-18-33)29-45(39-25-13-9-21-35(39)36-22-10-14-26-40(36)45)46(30-32(2)44(48)50-34-19-7-4-8-20-34)41-27-15-11-23-37(41)38-24-12-16-28-42(38)46/h3-28,31-32H,29-30H2,1-2H3
InChIKeyRVRIZSHHRWUVBE-UHFFFAOYSA-N
MW654.81 g/mol
LogP10.18
Rot. Bonds9

About phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate

phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate (PubChem CID 90136472) has the molecular formula C46H38O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate.

Molecular Properties

Compound Namephenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate
PubChem CID90136472
Molecular FormulaC46H38O4
Molecular Weight654.81 g/mol
Exact Mass654.28
IUPAC Namephenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate
SMILESCC(CC1(C2(CC(C)C(=O)Oc3ccccc3)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C(=O)Oc1ccccc1
InChIInChI=1S/C46H38O4/c1-31(43(47)49-33-17-5-3-6-18-33)29-45(39-25-13-9-21-35(39)36-22-10-14-26-40(36)45)46(30-32(2)44(48)50-34-19-7-4-8-20-34)41-27-15-11-23-37(41)38-24-12-16-28-42(38)46/h3-28,31-32H,29-30H2,1-2H3
InChIKeyRVRIZSHHRWUVBE-UHFFFAOYSA-N
XLogP10.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.18
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 phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate?
The IUPAC name of phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate (CID 90136472) is phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate.
What is the SMILES notation for phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate?
The canonical SMILES for phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate is CC(CC1(C2(CC(C)C(=O)Oc3ccccc3)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate?
The InChIKey is RVRIZSHHRWUVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O4/c1-31(43(47)49-33-17-5-3-6-18-33)29-45(39-25-13-9-21-35(39)36-22-10-14-26-40(36)45)46(30-32(2)44(48)50-34-19-7-4-8-20-34)41-27-15-11-23-37(41)38-24-12-16-28-42(38)46/h3-28,31-32H,29-30H2,1-2H3.
What are the key properties of phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate?
phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate has a molecular weight of 654.81 g/mol, XLogP of 10.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-[9-[9-(2-methyl-3-oxo-3-phenoxypropyl)fluoren-9-yl]fluoren-9-yl]propanoate is sourced from PubChem (CID 90136472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).