3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid

C28H42O7 — CID 15157481

IUPAC3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
SMILESCCCCCCCCCCOc1ccc2c(c1CCC)OC(CCC(=O)O)(CCC(=O)O)CC2=O
InChIInChI=1S/C28H42O7/c1-3-5-6-7-8-9-10-11-19-34-24-14-13-21-23(29)20-28(17-15-25(30)31,18-16-26(32)33)35-27(21)22(24)12-4-2/h13-14H,3-12,15-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyXREZLGJAYCEAJP-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.59
Rot. Bonds18

About 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid

3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (PubChem CID 15157481) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
PubChem CID15157481
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
SMILESCCCCCCCCCCOc1ccc2c(c1CCC)OC(CCC(=O)O)(CCC(=O)O)CC2=O
InChIInChI=1S/C28H42O7/c1-3-5-6-7-8-9-10-11-19-34-24-14-13-21-23(29)20-28(17-15-25(30)31,18-16-26(32)33)35-27(21)22(24)12-4-2/h13-14H,3-12,15-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyXREZLGJAYCEAJP-UHFFFAOYSA-N
XLogP6.59
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
CID 15295000
3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
CID 19922128
3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
CID 19921949
methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate
CID 57034165
6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid
CID 67876071
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
methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
CID 14722853
3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 57155276
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
CID 67780549

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (CID 15157481) is 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is CCCCCCCCCCOc1ccc2c(c1CCC)OC(CCC(=O)O)(CCC(=O)O)CC2=O.
What is the InChIKey of 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?
The InChIKey is XREZLGJAYCEAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O7/c1-3-5-6-7-8-9-10-11-19-34-24-14-13-21-23(29)20-28(17-15-25(30)31,18-16-26(32)33)35-27(21)22(24)12-4-2/h13-14H,3-12,15-20H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?
3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid has a molecular weight of 490.64 g/mol, XLogP of 6.59, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 15157481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).