ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate

C25H24O5 — CID 54558409

IUPACethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate
SMILESCCOC(=O)C(Oc1ccccc1)Oc1ccc(C2CCOc3ccccc32)cc1
InChIInChI=1S/C25H24O5/c1-2-27-24(26)25(29-19-8-4-3-5-9-19)30-20-14-12-18(13-15-20)21-16-17-28-23-11-7-6-10-22(21)23/h3-15,21,25H,2,16-17H2,1H3
InChIKeyZOUYRUTYTRMJTP-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate

ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate (PubChem CID 54558409) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate
PubChem CID54558409
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Nameethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate
SMILESCCOC(=O)C(Oc1ccccc1)Oc1ccc(C2CCOc3ccccc32)cc1
InChIInChI=1S/C25H24O5/c1-2-27-24(26)25(29-19-8-4-3-5-9-19)30-20-14-12-18(13-15-20)21-16-17-28-23-11-7-6-10-22(21)23/h3-15,21,25H,2,16-17H2,1H3
InChIKeyZOUYRUTYTRMJTP-UHFFFAOYSA-N
XLogP4.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 115628852
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CID 62365066
4-(3,4-dihydro-2H-chromen-4-yl)-2,6-dimethylphenol
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N-(3,4-dihydro-2H-chromen-4-yl)-N-methylpentanamide
CID 110751142
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-2-carboxylate
CID 102604479
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
ethyl 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]acetate
CID 115882041
1-(3,4-dihydro-2H-chromen-4-yl)-3-phenoxypropan-2-one
CID 104769789
butyl 2-(3,4-dihydro-2H-chromen-4-ylamino)acetate
CID 62365383
1-(3,4-dihydro-2H-chromen-4-yl)-3-propoxypropan-2-amine
CID 104770299
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
CID 104772435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate (CID 54558409) is ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate is CCOC(=O)C(Oc1ccccc1)Oc1ccc(C2CCOc3ccccc32)cc1.
What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate?
The InChIKey is ZOUYRUTYTRMJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-2-27-24(26)25(29-19-8-4-3-5-9-19)30-20-14-12-18(13-15-20)21-16-17-28-23-11-7-6-10-22(21)23/h3-15,21,25H,2,16-17H2,1H3.
What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate?
ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate has a molecular weight of 404.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate is sourced from PubChem (CID 54558409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).