methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate

C26H23BrO4 — CID 131842506

IUPACmethyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate
SMILESCCOC(=O)CC(c1ccccc1Br)C1(C(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23BrO4/c1-3-31-24(28)16-22(19-12-6-9-15-23(19)27)26(25(29)30-2)20-13-7-4-10-17(20)18-11-5-8-14-21(18)26/h4-15,22H,3,16H2,1-2H3
InChIKeyBETOLYVXXOKVRD-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.63
Rot. Bonds6

About methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate

methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate (PubChem CID 131842506) has the molecular formula C26H23BrO4 and a molecular weight of 479.37 g/mol. Its IUPAC name is methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate.

Molecular Properties

Compound Namemethyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate
PubChem CID131842506
Molecular FormulaC26H23BrO4
Molecular Weight479.37 g/mol
Exact Mass478.08
IUPAC Namemethyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate
SMILESCCOC(=O)CC(c1ccccc1Br)C1(C(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23BrO4/c1-3-31-24(28)16-22(19-12-6-9-15-23(19)27)26(25(29)30-2)20-13-7-4-10-17(20)18-11-5-8-14-21(18)26/h4-15,22H,3,16H2,1-2H3
InChIKeyBETOLYVXXOKVRD-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
methyl 4-(2-bromophenyl)pentanoate
CID 24975080
methyl 9-(ethoxymethyl)fluorene-9-carboxylate
CID 90407926
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
CID 116960444
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544

Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate?
The IUPAC name of methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate (CID 131842506) is methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate.
What is the SMILES notation for methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate?
The canonical SMILES for methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate is CCOC(=O)CC(c1ccccc1Br)C1(C(=O)OC)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate?
The InChIKey is BETOLYVXXOKVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO4/c1-3-31-24(28)16-22(19-12-6-9-15-23(19)27)26(25(29)30-2)20-13-7-4-10-17(20)18-11-5-8-14-21(18)26/h4-15,22H,3,16H2,1-2H3.
What are the key properties of methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate?
methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate has a molecular weight of 479.37 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate is sourced from PubChem (CID 131842506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).