3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione

C20H15ClO4 — CID 53391609

IUPAC3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione
SMILESCC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClO4/c1-11(22)10-15(12-6-4-5-9-16(12)21)17-18(23)13-7-2-3-8-14(13)19(24)20(17)25/h2-9,15,23H,10H2,1H3/t15-/m0/s1
InChIKeyLLYZAHAFPFGBLA-HNNXBMFYSA-N
MW354.79 g/mol
LogP4.14
Rot. Bonds4

About 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione

3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 53391609) has the molecular formula C20H15ClO4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID53391609
Molecular FormulaC20H15ClO4
Molecular Weight354.79 g/mol
Exact Mass354.07
IUPAC Name3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione
SMILESCC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClO4/c1-11(22)10-15(12-6-4-5-9-16(12)21)17-18(23)13-7-2-3-8-14(13)19(24)20(17)25/h2-9,15,23H,10H2,1H3/t15-/m0/s1
InChIKeyLLYZAHAFPFGBLA-HNNXBMFYSA-N
XLogP4.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
(4R)-4-(2-chloro-6-hydroxyphenyl)-4-phenylbutan-2-one
CID 122398641
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
3-(2-chlorophenyl)butanoic acid
CID 54775987
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 99994785
3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
CID 6923032
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
CID 71569395

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione (CID 53391609) is 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione is CC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is LLYZAHAFPFGBLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15ClO4/c1-11(22)10-15(12-6-4-5-9-16(12)21)17-18(23)13-7-2-3-8-14(13)19(24)20(17)25/h2-9,15,23H,10H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione?
3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 354.79 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 53391609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).