methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate

C38H38O4 — CID 90136290

IUPACmethyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1(CCC2(CC(C)C(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38O4/c1-25(35(39)41-3)23-37(31-17-9-5-13-27(31)28-14-6-10-18-32(28)37)21-22-38(24-26(2)36(40)42-4)33-19-11-7-15-29(33)30-16-8-12-20-34(30)38/h5-20,25-26H,21-24H2,1-4H3
InChIKeyHBQJZWFDSBWVPC-UHFFFAOYSA-N
MW558.72 g/mol
LogP8.10
Rot. Bonds9

About methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate

methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate (PubChem CID 90136290) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
PubChem CID90136290
Molecular FormulaC38H38O4
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Namemethyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1(CCC2(CC(C)C(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38O4/c1-25(35(39)41-3)23-37(31-17-9-5-13-27(31)28-14-6-10-18-32(28)37)21-22-38(24-26(2)36(40)42-4)33-19-11-7-15-29(33)30-16-8-12-20-34(30)38/h5-20,25-26H,21-24H2,1-4H3
InChIKeyHBQJZWFDSBWVPC-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate (CID 90136290) is methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate is COC(=O)C(C)CC1(CCC2(CC(C)C(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate?
The InChIKey is HBQJZWFDSBWVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O4/c1-25(35(39)41-3)23-37(31-17-9-5-13-27(31)28-14-6-10-18-32(28)37)21-22-38(24-26(2)36(40)42-4)33-19-11-7-15-29(33)30-16-8-12-20-34(30)38/h5-20,25-26H,21-24H2,1-4H3.
What are the key properties of methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate?
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate has a molecular weight of 558.72 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate is sourced from PubChem (CID 90136290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).