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

C30H34O5 — CID 23445859

IUPACethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
SMILESCCCOC(Cc1ccc(OCCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C30H34O5/c1-3-19-34-29(30(31)32-4-2)21-22-15-17-23(18-16-22)33-20-9-12-24-25-10-5-7-13-27(25)35-28-14-8-6-11-26(24)28/h5-8,10-11,13-18,24,29H,3-4,9,12,19-21H2,1-2H3
InChIKeyHEWBYAZSCSNXIT-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.68
Rot. Bonds12

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

ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate (PubChem CID 23445859) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
PubChem CID23445859
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Nameethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
SMILESCCCOC(Cc1ccc(OCCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C30H34O5/c1-3-19-34-29(30(31)32-4-2)21-22-15-17-23(18-16-22)33-20-9-12-24-25-10-5-7-13-27(25)35-28-14-8-6-11-26(24)28/h5-8,10-11,13-18,24,29H,3-4,9,12,19-21H2,1-2H3
InChIKeyHEWBYAZSCSNXIT-UHFFFAOYSA-N
XLogP6.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
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 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate
CID 70187036
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
CID 23445762
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate (CID 23445859) is ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate is CCCOC(Cc1ccc(OCCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate?
The InChIKey is HEWBYAZSCSNXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-3-19-34-29(30(31)32-4-2)21-22-15-17-23(18-16-22)33-20-9-12-24-25-10-5-7-13-27(25)35-28-14-8-6-11-26(24)28/h5-8,10-11,13-18,24,29H,3-4,9,12,19-21H2,1-2H3.
What are the key properties of ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate?
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate has a molecular weight of 474.60 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 23445859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).