ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate

C30H34O8 — CID 58823037

IUPACethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccc(OC)cc3OC)cc2)cc1)OC
InChIInChI=1S/C30H34O8/c1-5-36-30(32)28(35-4)19-21-7-11-23(12-8-21)37-17-6-18-38-24-13-9-22(10-14-24)29(31)26-16-15-25(33-2)20-27(26)34-3/h7-16,20,28H,5-6,17-19H2,1-4H3/t28-/m0/s1
InChIKeyAVNLQPXYLXKFMB-NDEPHWFRSA-N
MW522.59 g/mol
LogP4.90
Rot. Bonds15

About ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate

ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate (PubChem CID 58823037) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
PubChem CID58823037
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Nameethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccc(OC)cc3OC)cc2)cc1)OC
InChIInChI=1S/C30H34O8/c1-5-36-30(32)28(35-4)19-21-7-11-23(12-8-21)37-17-6-18-38-24-13-9-22(10-14-24)29(31)26-16-15-25(33-2)20-27(26)34-3/h7-16,20,28H,5-6,17-19H2,1-4H3/t28-/m0/s1
InChIKeyAVNLQPXYLXKFMB-NDEPHWFRSA-N
XLogP4.90
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
[4-(2-ethoxy-4-methoxybenzoyl)phenyl]methylphosphonic acid
CID 174541944
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate
CID 91458204
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701
(2,4-dimethoxyphenyl)-(3-propylphenyl)methanone
CID 115812154

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate (CID 58823037) is ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccc(OC)cc3OC)cc2)cc1)OC.
What is the InChIKey of ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate?
The InChIKey is AVNLQPXYLXKFMB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34O8/c1-5-36-30(32)28(35-4)19-21-7-11-23(12-8-21)37-17-6-18-38-24-13-9-22(10-14-24)29(31)26-16-15-25(33-2)20-27(26)34-3/h7-16,20,28H,5-6,17-19H2,1-4H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate?
ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate has a molecular weight of 522.59 g/mol, XLogP of 4.90, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate is sourced from PubChem (CID 58823037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).