4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde

C18H18O4 — CID 174850169

IUPAC4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
SMILESCC(=O)C(c1ccc(C=O)cc1)c1ccc([C@@H](O)CO)cc1
InChIInChI=1S/C18H18O4/c1-12(21)18(15-4-2-13(10-19)3-5-15)16-8-6-14(7-9-16)17(22)11-20/h2-10,17-18,20,22H,11H2,1H3/t17-,18?/m0/s1
InChIKeyRKBVDEIBHSPVSZ-ZENAZSQFSA-N
MW298.34 g/mol
LogP2.25
Rot. Bonds6

About 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde

4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde (PubChem CID 174850169) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde.

Molecular Properties

Compound Name4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
PubChem CID174850169
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
SMILESCC(=O)C(c1ccc(C=O)cc1)c1ccc([C@@H](O)CO)cc1
InChIInChI=1S/C18H18O4/c1-12(21)18(15-4-2-13(10-19)3-5-15)16-8-6-14(7-9-16)17(22)11-20/h2-10,17-18,20,22H,11H2,1H3/t17-,18?/m0/s1
InChIKeyRKBVDEIBHSPVSZ-ZENAZSQFSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
CID 166451515
methyl 2-[1-(4-formylphenyl)-2-oxopropyl]benzoate
CID 174890921
4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
CID 162264525
1-[4-(1-hydroxyethyl)phenyl]ethane-1,2-diol
CID 117279181
4-(4-formylphenyl)pentanoic acid
CID 23962618
4-propan-2-ylbenzaldehyde
CID 326
1-[4-(1,2-dihydroxyethyl)phenyl]-2-(methylamino)ethanone
CID 117298432

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde?
The IUPAC name of 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde (CID 174850169) is 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde.
What is the SMILES notation for 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde?
The canonical SMILES for 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde is CC(=O)C(c1ccc(C=O)cc1)c1ccc([C@@H](O)CO)cc1.
What is the InChIKey of 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde?
The InChIKey is RKBVDEIBHSPVSZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(21)18(15-4-2-13(10-19)3-5-15)16-8-6-14(7-9-16)17(22)11-20/h2-10,17-18,20,22H,11H2,1H3/t17-,18?/m0/s1.
What are the key properties of 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde?
4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde has a molecular weight of 298.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde is sourced from PubChem (CID 174850169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).