2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid

C24H24O6 — CID 142669564

IUPAC2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2coc3cc(OCC4CCCCC4)ccc3c2=O)cc1
InChIInChI=1S/C24H24O6/c25-23(26)15-29-18-8-6-17(7-9-18)21-14-30-22-12-19(10-11-20(22)24(21)27)28-13-16-4-2-1-3-5-16/h6-12,14,16H,1-5,13,15H2,(H,25,26)
InChIKeyNOOBMHDJUISYMA-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.88
Rot. Bonds7

About 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid

2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid (PubChem CID 142669564) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
PubChem CID142669564
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2coc3cc(OCC4CCCCC4)ccc3c2=O)cc1
InChIInChI=1S/C24H24O6/c25-23(26)15-29-18-8-6-17(7-9-18)21-14-30-22-12-19(10-11-20(22)24(21)27)28-13-16-4-2-1-3-5-16/h6-12,14,16H,1-5,13,15H2,(H,25,26)
InChIKeyNOOBMHDJUISYMA-UHFFFAOYSA-N
XLogP4.88
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
N-cyclopentyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641790
3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one
CID 145078733
N-cyclopropyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7641759
7-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641848
7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641888
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
7-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 40919216
7-cyclohexyloxy-3-phenylchromen-4-one
CID 174329821
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid (CID 142669564) is 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2coc3cc(OCC4CCCCC4)ccc3c2=O)cc1.
What is the InChIKey of 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid?
The InChIKey is NOOBMHDJUISYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c25-23(26)15-29-18-8-6-17(7-9-18)21-14-30-22-12-19(10-11-20(22)24(21)27)28-13-16-4-2-1-3-5-16/h6-12,14,16H,1-5,13,15H2,(H,25,26).
What are the key properties of 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid?
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid has a molecular weight of 408.45 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 142669564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).