1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone

C26H25NO3 — CID 171354314

IUPAC1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone
SMILESCC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C26H25NO3/c1-26(30,15-7-10-19-8-3-2-4-9-19)23-16-20(13-14-24(23)28)25(29)27-17-21-11-5-6-12-22(21)18-27/h2-14,16,28,30H,15,17-18H2,1H3/b10-7+
InChIKeyVFOXVDRHVYHLKJ-JXMROGBWSA-N
MW399.49 g/mol
LogP4.86
Rot. Bonds5

About 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone

1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone (PubChem CID 171354314) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone
PubChem CID171354314
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone
SMILESCC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C26H25NO3/c1-26(30,15-7-10-19-8-3-2-4-9-19)23-16-20(13-14-24(23)28)25(29)27-17-21-11-5-6-12-22(21)18-27/h2-14,16,28,30H,15,17-18H2,1H3/b10-7+
InChIKeyVFOXVDRHVYHLKJ-JXMROGBWSA-N
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dihydroisoindol-2-yl-[4-hydroxy-3-(1-hydroxy-1-phenylethyl)phenyl]methanone
CID 171344383
[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 171357121
(3,4-dihydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 113199241
(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110473575
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
(3-hydroxy-4-methoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 168948492
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
1,3-dihydroisoindol-2-yl-(4-methyl-3-propan-2-ylphenyl)methanone
CID 71108646
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone (CID 171354314) is 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone is CC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone?
The InChIKey is VFOXVDRHVYHLKJ-JXMROGBWSA-N. The full InChI is InChI=1S/C26H25NO3/c1-26(30,15-7-10-19-8-3-2-4-9-19)23-16-20(13-14-24(23)28)25(29)27-17-21-11-5-6-12-22(21)18-27/h2-14,16,28,30H,15,17-18H2,1H3/b10-7+.
What are the key properties of 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone?
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone has a molecular weight of 399.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone is sourced from PubChem (CID 171354314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).