3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid

C26H31ClO6 — CID 15295000

IUPAC3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc(Cl)cc2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C26H31ClO6/c1-2-6-21-24(11-9-20-22(28)13-16-33-26(20)21)32-15-5-3-4-14-31-23-10-8-19(27)17-18(23)7-12-25(29)30/h8-11,17H,2-7,12-16H2,1H3,(H,29,30)
InChIKeyGTFWBBRQOZLEIF-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.90
Rot. Bonds13

About 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid

3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid (PubChem CID 15295000) has the molecular formula C26H31ClO6 and a molecular weight of 474.98 g/mol. Its IUPAC name is 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
PubChem CID15295000
Molecular FormulaC26H31ClO6
Molecular Weight474.98 g/mol
Exact Mass474.18
IUPAC Name3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc(Cl)cc2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C26H31ClO6/c1-2-6-21-24(11-9-20-22(28)13-16-33-26(20)21)32-15-5-3-4-14-31-23-10-8-19(27)17-18(23)7-12-25(29)30/h8-11,17H,2-7,12-16H2,1H3,(H,29,30)
InChIKeyGTFWBBRQOZLEIF-UHFFFAOYSA-N
XLogP5.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid (CID 15295000) is 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid is CCCc1c(OCCCCCOc2ccc(Cl)cc2CCC(=O)O)ccc2c1OCCC2=O.
What is the InChIKey of 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?
The InChIKey is GTFWBBRQOZLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO6/c1-2-6-21-24(11-9-20-22(28)13-16-33-26(20)21)32-15-5-3-4-14-31-23-10-8-19(27)17-18(23)7-12-25(29)30/h8-11,17H,2-7,12-16H2,1H3,(H,29,30).
What are the key properties of 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?
3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid has a molecular weight of 474.98 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 15295000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).