2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid

C25H30O7 — CID 14329727

IUPAC2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CCC(CC(=O)O)O3)ccc(C(C)=O)c1O
InChIInChI=1S/C25H30O7/c1-3-5-21-23(11-9-20(16(2)26)25(21)29)31-13-4-12-30-18-8-10-22-17(14-18)6-7-19(32-22)15-24(27)28/h8-11,14,19,29H,3-7,12-13,15H2,1-2H3,(H,27,28)
InChIKeyVSOMLDSTZSSIRR-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.56
Rot. Bonds11

About 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid

2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 14329727) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID14329727
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CCC(CC(=O)O)O3)ccc(C(C)=O)c1O
InChIInChI=1S/C25H30O7/c1-3-5-21-23(11-9-20(16(2)26)25(21)29)31-13-4-12-30-18-8-10-22-17(14-18)6-7-19(32-22)15-24(27)28/h8-11,14,19,29H,3-7,12-13,15H2,1-2H3,(H,27,28)
InChIKeyVSOMLDSTZSSIRR-UHFFFAOYSA-N
XLogP4.56
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329741
sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
CID 173014703
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 14329761
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14541257
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70383872
ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 57228194
2-[6-[2-(1-methylpiperidin-4-yl)ethoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 59079892
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 14329727) is 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(c2)CCC(CC(=O)O)O3)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is VSOMLDSTZSSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-3-5-21-23(11-9-20(16(2)26)25(21)29)31-13-4-12-30-18-8-10-22-17(14-18)6-7-19(32-22)15-24(27)28/h8-11,14,19,29H,3-7,12-13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 442.51 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 14329727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).