ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate

C30H34O6 — CID 67763826

IUPACethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
SMILESCCOC(=O)C[C@H](C)Oc1ccc(-c2ccc(-c3ccc(O[C@@H](C)CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-5-33-29(31)19-21(3)35-27-15-11-25(12-16-27)23-7-9-24(10-8-23)26-13-17-28(18-14-26)36-22(4)20-30(32)34-6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyIGRDUEICINTVIB-VXKWHMMOSA-N
MW490.60 g/mol
LogP6.46
Rot. Bonds12

About ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate

ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate (PubChem CID 67763826) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
PubChem CID67763826
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nameethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
SMILESCCOC(=O)C[C@H](C)Oc1ccc(-c2ccc(-c3ccc(O[C@@H](C)CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O6/c1-5-33-29(31)19-21(3)35-27-15-11-25(12-16-27)23-7-9-24(10-8-23)26-13-17-28(18-14-26)36-22(4)20-30(32)34-6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyIGRDUEICINTVIB-VXKWHMMOSA-N
XLogP6.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate with MolForge

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Related Compounds

methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
CID 174393547
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
CID 146594312
ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate
CID 70112718
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877
propan-2-yl 3-(4-methoxyphenoxy)butanoate
CID 146594244

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate?
The IUPAC name of ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate (CID 67763826) is ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate.
What is the SMILES notation for ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate?
The canonical SMILES for ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate is CCOC(=O)C[C@H](C)Oc1ccc(-c2ccc(-c3ccc(O[C@@H](C)CC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate?
The InChIKey is IGRDUEICINTVIB-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H34O6/c1-5-33-29(31)19-21(3)35-27-15-11-25(12-16-27)23-7-9-24(10-8-23)26-13-17-28(18-14-26)36-22(4)20-30(32)34-6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate?
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate has a molecular weight of 490.60 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate is sourced from PubChem (CID 67763826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).