[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate

C18H18O3 — CID 19918517

IUPAC[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2CCc3ccccc3O2)cc1
InChIInChI=1S/C18H18O3/c1-13(19)20-16-9-6-14(7-10-16)12-17-11-8-15-4-2-3-5-18(15)21-17/h2-7,9-10,17H,8,11-12H2,1H3
InChIKeyVNWFPOUTRIODNR-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.55
Rot. Bonds3

About [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate

[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate (PubChem CID 19918517) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
PubChem CID19918517
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2CCc3ccccc3O2)cc1
InChIInChI=1S/C18H18O3/c1-13(19)20-16-9-6-14(7-10-16)12-17-11-8-15-4-2-3-5-18(15)21-17/h2-7,9-10,17H,8,11-12H2,1H3
InChIKeyVNWFPOUTRIODNR-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3,4-dihydro-2H-chromen-2-yl]-1-phenylethanone
CID 73333079
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156
sodium;hydride;5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 173367553
benzene;2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde;ethanol
CID 142231638
ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10093580
3,4-dihydro-2H-chromen-2-yl phenyl carbonate
CID 54471598
S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate
CID 73333184
3-(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-N-formyl-2-methylsulfanylpropanamide
CID 145160190
(2S)-2-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 162778630
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate?
The IUPAC name of [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate (CID 19918517) is [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate.
What is the SMILES notation for [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate?
The canonical SMILES for [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate is CC(=O)Oc1ccc(CC2CCc3ccccc3O2)cc1.
What is the InChIKey of [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate?
The InChIKey is VNWFPOUTRIODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(19)20-16-9-6-14(7-10-16)12-17-11-8-15-4-2-3-5-18(15)21-17/h2-7,9-10,17H,8,11-12H2,1H3.
What are the key properties of [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate?
[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate has a molecular weight of 282.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate is sourced from PubChem (CID 19918517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).