3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal

C18H19NO4 — CID 174292568

IUPAC3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal
SMILESO=CC(O)C(Cc1ccccc1)N1C(O)c2ccccc2C1O
InChIInChI=1S/C18H19NO4/c20-11-16(21)15(10-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,11,15-18,21-23H,10H2
InChIKeyXHUSXWCSKYDXNR-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.16
Rot. Bonds5

About 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal

3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal (PubChem CID 174292568) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal.

Molecular Properties

Compound Name3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal
PubChem CID174292568
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal
SMILESO=CC(O)C(Cc1ccccc1)N1C(O)c2ccccc2C1O
InChIInChI=1S/C18H19NO4/c20-11-16(21)15(10-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,11,15-18,21-23H,10H2
InChIKeyXHUSXWCSKYDXNR-UHFFFAOYSA-N
XLogP1.16
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
CID 155663808
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 140997217
(E)-5-hydroxy-1-iodo-6-phenylhex-1-en-3-one
CID 101206556
2-bromo-3-phenylpropanal;ethane
CID 90858202
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
formic acid;2-methylpropylbenzene
CID 162001374
2-(ethylamino)-3-phenylpropanal
CID 3325220
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal?
The IUPAC name of 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal (CID 174292568) is 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal.
What is the SMILES notation for 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal?
The canonical SMILES for 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal is O=CC(O)C(Cc1ccccc1)N1C(O)c2ccccc2C1O.
What is the InChIKey of 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal?
The InChIKey is XHUSXWCSKYDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-11-16(21)15(10-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,11,15-18,21-23H,10H2.
What are the key properties of 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal?
3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal has a molecular weight of 313.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal is sourced from PubChem (CID 174292568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).