1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione

C23H21NO3 — CID 177441445

IUPAC1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2N)cc1
InChIInChI=1S/C23H21NO3/c1-27-18-13-11-16(12-14-18)20(15-22(25)17-7-3-2-4-8-17)23(26)19-9-5-6-10-21(19)24/h2-14,20H,15,24H2,1H3
InChIKeyOIXVXZGQQDUGKG-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.52
Rot. Bonds7

About 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione

1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione (PubChem CID 177441445) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
PubChem CID177441445
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2N)cc1
InChIInChI=1S/C23H21NO3/c1-27-18-13-11-16(12-14-18)20(15-22(25)17-7-3-2-4-8-17)23(26)19-9-5-6-10-21(19)24/h2-14,20H,15,24H2,1H3
InChIKeyOIXVXZGQQDUGKG-UHFFFAOYSA-N
XLogP4.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 101235083
(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione (CID 177441445) is 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione is COc1ccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2N)cc1.
What is the InChIKey of 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione?
The InChIKey is OIXVXZGQQDUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-27-18-13-11-16(12-14-18)20(15-22(25)17-7-3-2-4-8-17)23(26)19-9-5-6-10-21(19)24/h2-14,20H,15,24H2,1H3.
What are the key properties of 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione?
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione has a molecular weight of 359.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 177441445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).