ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate

C27H32O8 — CID 54541182

IUPACethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2cc(C(C)=O)c(OCCCCCOc3ccc(C(C)=O)c(O)c3)cc2O1
InChIInChI=1S/C27H32O8/c1-4-32-27(31)24-11-8-19-14-22(18(3)29)26(16-25(19)35-24)34-13-7-5-6-12-33-20-9-10-21(17(2)28)23(30)15-20/h9-10,14-16,24,30H,4-8,11-13H2,1-3H3
InChIKeyZDHLCOIKESFNPG-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.68
Rot. Bonds12

About ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate

ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 54541182) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID54541182
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Nameethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2cc(C(C)=O)c(OCCCCCOc3ccc(C(C)=O)c(O)c3)cc2O1
InChIInChI=1S/C27H32O8/c1-4-32-27(31)24-11-8-19-14-22(18(3)29)26(16-25(19)35-24)34-13-7-5-6-12-33-20-9-10-21(17(2)28)23(30)15-20/h9-10,14-16,24,30H,4-8,11-13H2,1-3H3
InChIKeyZDHLCOIKESFNPG-UHFFFAOYSA-N
XLogP4.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329756
(2R)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329741
sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
CID 173014703
6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14541257
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392783
ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 18772278
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane
CID 160714430
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate
CID 14541235
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
ethyl (2R)-6-cyclohexyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 129404920

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate (CID 54541182) is ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate is CCOC(=O)C1CCc2cc(C(C)=O)c(OCCCCCOc3ccc(C(C)=O)c(O)c3)cc2O1.
What is the InChIKey of ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is ZDHLCOIKESFNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-4-32-27(31)24-11-8-19-14-22(18(3)29)26(16-25(19)35-24)34-13-7-5-6-12-33-20-9-10-21(17(2)28)23(30)15-20/h9-10,14-16,24,30H,4-8,11-13H2,1-3H3.
What are the key properties of ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 54541182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).