ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate

C29H32O5S — CID 70187036

IUPACethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCC2SC=CC3=C2c2ccccc2OC=C3)cc1)OCC
InChIInChI=1S/C29H32O5S/c1-3-31-26(29(30)32-4-2)20-21-11-13-23(14-12-21)33-17-7-10-27-28-22(16-19-35-27)15-18-34-25-9-6-5-8-24(25)28/h5-6,8-9,11-16,18-19,26-27H,3-4,7,10,17,20H2,1-2H3
InChIKeyOOFQRGXMUWRLOS-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.35
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate (PubChem CID 70187036) has the molecular formula C29H32O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate
PubChem CID70187036
Molecular FormulaC29H32O5S
Molecular Weight492.64 g/mol
Exact Mass492.20
IUPAC Nameethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCC2SC=CC3=C2c2ccccc2OC=C3)cc1)OCC
InChIInChI=1S/C29H32O5S/c1-3-31-26(29(30)32-4-2)20-21-11-13-23(14-12-21)33-17-7-10-27-28-22(16-19-35-27)15-18-34-25-9-6-5-8-24(25)28/h5-6,8-9,11-16,18-19,26-27H,3-4,7,10,17,20H2,1-2H3
InChIKeyOOFQRGXMUWRLOS-UHFFFAOYSA-N
XLogP6.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.35
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

ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate (CID 70187036) is ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCCC2SC=CC3=C2c2ccccc2OC=C3)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate?
The InChIKey is OOFQRGXMUWRLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5S/c1-3-31-26(29(30)32-4-2)20-21-11-13-23(14-12-21)33-17-7-10-27-28-22(16-19-35-27)15-18-34-25-9-6-5-8-24(25)28/h5-6,8-9,11-16,18-19,26-27H,3-4,7,10,17,20H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate has a molecular weight of 492.64 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 70187036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).