methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate

C30H24FNO4 — CID 135353935

IUPACmethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2ccccc2CNC(=O)OCC2c3ccccc3-c3ccccc32)c1F
InChIInChI=1S/C30H24FNO4/c1-35-29(33)26-16-8-15-25(28(26)31)20-10-3-2-9-19(20)17-32-30(34)36-18-27-23-13-6-4-11-21(23)22-12-5-7-14-24(22)27/h2-16,27H,17-18H2,1H3,(H,32,34)
InChIKeyUVCAAQWOLJNPPD-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.32
Rot. Bonds6

About methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate

methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate (PubChem CID 135353935) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate
PubChem CID135353935
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Namemethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(-c2ccccc2CNC(=O)OCC2c3ccccc3-c3ccccc32)c1F
InChIInChI=1S/C30H24FNO4/c1-35-29(33)26-16-8-15-25(28(26)31)20-10-3-2-9-19(20)17-32-30(34)36-18-27-23-13-6-4-11-21(23)22-12-5-7-14-24(22)27/h2-16,27H,17-18H2,1H3,(H,32,34)
InChIKeyUVCAAQWOLJNPPD-UHFFFAOYSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate (CID 135353935) is methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate is COC(=O)c1cccc(-c2ccccc2CNC(=O)OCC2c3ccccc3-c3ccccc32)c1F.
What is the InChIKey of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate?
The InChIKey is UVCAAQWOLJNPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO4/c1-35-29(33)26-16-8-15-25(28(26)31)20-10-3-2-9-19(20)17-32-30(34)36-18-27-23-13-6-4-11-21(23)22-12-5-7-14-24(22)27/h2-16,27H,17-18H2,1H3,(H,32,34).
What are the key properties of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate?
methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate has a molecular weight of 481.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 135353935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).