4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid

C26H24O5 — CID 101477479

IUPAC4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H24O5/c1-17(26(28)29)23(18-7-5-4-6-8-18)24(19-9-13-21(30-2)14-10-19)25(27)20-11-15-22(31-3)16-12-20/h4-16,23-24H,1H2,2-3H3,(H,28,29)
InChIKeyQKNPLHKGKAKWAP-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.09
Rot. Bonds9

About 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid

4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid (PubChem CID 101477479) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
PubChem CID101477479
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H24O5/c1-17(26(28)29)23(18-7-5-4-6-8-18)24(19-9-13-21(30-2)14-10-19)25(27)20-11-15-22(31-3)16-12-20/h4-16,23-24H,1H2,2-3H3,(H,28,29)
InChIKeyQKNPLHKGKAKWAP-UHFFFAOYSA-N
XLogP5.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione
CID 98126561
3-(4-methoxyphenyl)-3-(naphthalen-2-ylamino)-1,2-diphenylpropan-1-one
CID 45257624
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid (CID 101477479) is 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid is C=C(C(=O)O)C(c1ccccc1)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid?
The InChIKey is QKNPLHKGKAKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-17(26(28)29)23(18-7-5-4-6-8-18)24(19-9-13-21(30-2)14-10-19)25(27)20-11-15-22(31-3)16-12-20/h4-16,23-24H,1H2,2-3H3,(H,28,29).
What are the key properties of 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid?
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid has a molecular weight of 416.47 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 101477479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).