(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

C32H26O5 — CID 161419154

IUPAC(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26O5/c33-30(37-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)19-24(32(35)36)18-21-14-16-23(17-15-21)31(34)22-8-2-1-3-9-22/h1-17,24,29H,18-20H2,(H,35,36)
InChIKeyVWMKZIODCMOPBD-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.91
Rot. Bonds9

About (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (PubChem CID 161419154) has the molecular formula C32H26O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
PubChem CID161419154
Molecular FormulaC32H26O5
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26O5/c33-30(37-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)19-24(32(35)36)18-21-14-16-23(17-15-21)31(34)22-8-2-1-3-9-22/h1-17,24,29H,18-20H2,(H,35,36)
InChIKeyVWMKZIODCMOPBD-UHFFFAOYSA-N
XLogP5.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid
CID 159512396
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (CID 161419154) is (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is O=C(CC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The InChIKey is VWMKZIODCMOPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O5/c33-30(37-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)19-24(32(35)36)18-21-14-16-23(17-15-21)31(34)22-8-2-1-3-9-22/h1-17,24,29H,18-20H2,(H,35,36).
What are the key properties of (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid has a molecular weight of 490.56 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 161419154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).