ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

C27H30O6 — CID 69422526

IUPACethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)OC
InChIInChI=1S/C27H30O6/c1-3-30-27(28)26(29-2)20-21-10-12-22(13-11-21)31-18-7-19-32-23-14-16-25(17-15-23)33-24-8-5-4-6-9-24/h4-6,8-17,26H,3,7,18-20H2,1-2H3
InChIKeyYMNSPVQQIGDOAO-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.45
Rot. Bonds13

About ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (PubChem CID 69422526) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
PubChem CID69422526
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Nameethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)OC
InChIInChI=1S/C27H30O6/c1-3-30-27(28)26(29-2)20-21-10-12-22(13-11-21)31-18-7-19-32-23-14-16-25(17-15-23)33-24-8-5-4-6-9-24/h4-6,8-17,26H,3,7,18-20H2,1-2H3
InChIKeyYMNSPVQQIGDOAO-UHFFFAOYSA-N
XLogP5.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
CID 58822624
ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
CID 58823037
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (CID 69422526) is ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)OC.
What is the InChIKey of ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The InChIKey is YMNSPVQQIGDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-3-30-27(28)26(29-2)20-21-10-12-22(13-11-21)31-18-7-19-32-23-14-16-25(17-15-23)33-24-8-5-4-6-9-24/h4-6,8-17,26H,3,7,18-20H2,1-2H3.
What are the key properties of ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate has a molecular weight of 450.53 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is sourced from PubChem (CID 69422526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).