3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid

C34H40O9 — CID 19921973

IUPAC3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc3cc(OCC(=O)OCC)ccc3c2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C34H40O9/c1-3-8-28-31(15-12-27-29(35)17-20-42-34(27)28)41-19-7-5-6-18-40-30-14-9-23-21-24(43-22-33(38)39-4-2)10-11-25(23)26(30)13-16-32(36)37/h9-12,14-15,21H,3-8,13,16-20,22H2,1-2H3,(H,36,37)
InChIKeyYTNCXEBGMPMZED-UHFFFAOYSA-N
MW592.69 g/mol
LogP6.34
Rot. Bonds17

About 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid

3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid (PubChem CID 19921973) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
PubChem CID19921973
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc3cc(OCC(=O)OCC)ccc3c2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C34H40O9/c1-3-8-28-31(15-12-27-29(35)17-20-42-34(27)28)41-19-7-5-6-18-40-30-14-9-23-21-24(43-22-33(38)39-4-2)10-11-25(23)26(30)13-16-32(36)37/h9-12,14-15,21H,3-8,13,16-20,22H2,1-2H3,(H,36,37)
InChIKeyYTNCXEBGMPMZED-UHFFFAOYSA-N
XLogP6.34
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid (CID 19921973) is 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid is CCCc1c(OCCCCCOc2ccc3cc(OCC(=O)OCC)ccc3c2CCC(=O)O)ccc2c1OCCC2=O.
What is the InChIKey of 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is YTNCXEBGMPMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O9/c1-3-8-28-31(15-12-27-29(35)17-20-42-34(27)28)41-19-7-5-6-18-40-30-14-9-23-21-24(43-22-33(38)39-4-2)10-11-25(23)26(30)13-16-32(36)37/h9-12,14-15,21H,3-8,13,16-20,22H2,1-2H3,(H,36,37).
What are the key properties of 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 592.69 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethoxy-2-oxoethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 19921973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).