ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate

C27H28O5 — CID 23445976

IUPACethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)OC
InChIInChI=1S/C27H28O5/c1-3-30-27(28)26(29-2)18-19-12-14-20(15-13-19)31-17-16-21-22-8-4-6-10-24(22)32-25-11-7-5-9-23(21)25/h4-15,21,26H,3,16-18H2,1-2H3
InChIKeyARMQHQFTDKLCEU-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.51
Rot. Bonds9

About ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate

ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate (PubChem CID 23445976) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
PubChem CID23445976
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Nameethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)OC
InChIInChI=1S/C27H28O5/c1-3-30-27(28)26(29-2)18-19-12-14-20(15-13-19)31-17-16-21-22-8-4-6-10-24(22)32-25-11-7-5-9-23(21)25/h4-15,21,26H,3,16-18H2,1-2H3
InChIKeyARMQHQFTDKLCEU-UHFFFAOYSA-N
XLogP5.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate
CID 70237466
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
CID 23445762
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
ethyl (2R)-3-[4-(2-hydroxycyclopentyl)oxyphenyl]-2-methoxypropanoate
CID 69423378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate (CID 23445976) is ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)OC.
What is the InChIKey of ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate?
The InChIKey is ARMQHQFTDKLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-3-30-27(28)26(29-2)18-19-12-14-20(15-13-19)31-17-16-21-22-8-4-6-10-24(22)32-25-11-7-5-9-23(21)25/h4-15,21,26H,3,16-18H2,1-2H3.
What are the key properties of ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate?
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate has a molecular weight of 432.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 23445976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).