[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate

C21H24O5 — CID 163437966

IUPAC[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate
SMILESCCC1Cc2cc(OC(C)=O)c(OC)cc2OC1c1ccc(OC)cc1
InChIInChI=1S/C21H24O5/c1-5-14-10-16-11-20(25-13(2)22)19(24-4)12-18(16)26-21(14)15-6-8-17(23-3)9-7-15/h6-9,11-12,14,21H,5,10H2,1-4H3
InChIKeyAWCVTERXNCZXSH-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.33
Rot. Bonds5

About [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate

[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate (PubChem CID 163437966) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate.

Molecular Properties

Compound Name[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate
PubChem CID163437966
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate
SMILESCCC1Cc2cc(OC(C)=O)c(OC)cc2OC1c1ccc(OC)cc1
InChIInChI=1S/C21H24O5/c1-5-14-10-16-11-20(25-13(2)22)19(24-4)12-18(16)26-21(14)15-6-8-17(23-3)9-7-15/h6-9,11-12,14,21H,5,10H2,1-4H3
InChIKeyAWCVTERXNCZXSH-UHFFFAOYSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-3-methyl-2-phenyl-3,4-dihydro-2H-chromen-6-yl) acetate
CID 154203925
(3-ethoxy-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-6-yl) acetate
CID 163553333
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10756490
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
2-(2-ethyl-6-methoxy-3,4-dihydro-2H-chromen-3-yl)acetic acid
CID 19048933
[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162892908
(6S,7S)-6-(4-methoxyphenyl)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene
CID 92530267
[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
CID 163066970
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate?
The IUPAC name of [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate (CID 163437966) is [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate.
What is the SMILES notation for [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate?
The canonical SMILES for [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate is CCC1Cc2cc(OC(C)=O)c(OC)cc2OC1c1ccc(OC)cc1.
What is the InChIKey of [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate?
The InChIKey is AWCVTERXNCZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-5-14-10-16-11-20(25-13(2)22)19(24-4)12-18(16)26-21(14)15-6-8-17(23-3)9-7-15/h6-9,11-12,14,21H,5,10H2,1-4H3.
What are the key properties of [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate?
[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate is sourced from PubChem (CID 163437966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).