10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one

C25H22O3 — CID 46862106

IUPAC10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one
SMILESCOc1ccccc1[C@@H](CC(C)=O)C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C25H22O3/c1-16(26)15-22(17-9-7-8-14-23(17)28-2)24-18-10-3-5-12-20(18)25(27)21-13-6-4-11-19(21)24/h3-14,22,24H,15H2,1-2H3/t22-/m1/s1
InChIKeyANKWLWHADBPFOY-JOCHJYFZSA-N
MW370.45 g/mol
LogP5.13
Rot. Bonds5

About 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one

10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one (PubChem CID 46862106) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one
PubChem CID46862106
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one
SMILESCOc1ccccc1[C@@H](CC(C)=O)C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C25H22O3/c1-16(26)15-22(17-9-7-8-14-23(17)28-2)24-18-10-3-5-12-20(18)25(27)21-13-6-4-11-19(21)24/h3-14,22,24H,15H2,1-2H3/t22-/m1/s1
InChIKeyANKWLWHADBPFOY-JOCHJYFZSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
10-[(1S)-3-oxo-1-phenylpentyl]-10H-anthracen-9-one
CID 46862210
1,5-dicyclopropyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011725
2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257
10-[methoxy-(2,3,4,5,6-pentamethoxyphenyl)methyl]-10H-anthracen-9-one
CID 141111063
3-(2-methoxyphenyl)pentanediamide
CID 20546356
4-(furan-2-yl)-4-(2-methoxyphenyl)butan-2-one
CID 169488876
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 102282365

Frequently Asked Questions

What is the IUPAC name of 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one?
The IUPAC name of 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one (CID 46862106) is 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one.
What is the SMILES notation for 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one?
The canonical SMILES for 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one is COc1ccccc1[C@@H](CC(C)=O)C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one?
The InChIKey is ANKWLWHADBPFOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22O3/c1-16(26)15-22(17-9-7-8-14-23(17)28-2)24-18-10-3-5-12-20(18)25(27)21-13-6-4-11-19(21)24/h3-14,22,24H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one?
10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one has a molecular weight of 370.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1S)-1-(2-methoxyphenyl)-3-oxobutyl]-10H-anthracen-9-one is sourced from PubChem (CID 46862106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).