7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

C23H26O7 — CID 14329756

IUPAC7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)c1ccc(OCCCCCOc2ccc3c(c2)OC(C(=O)O)CC3)cc1O
InChIInChI=1S/C23H26O7/c1-15(24)19-9-8-17(13-20(19)25)28-11-3-2-4-12-29-18-7-5-16-6-10-21(23(26)27)30-22(16)14-18/h5,7-9,13-14,21,25H,2-4,6,10-12H2,1H3,(H,26,27)
InChIKeyRRYIUFMRPLXRJY-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.00
Rot. Bonds10

About 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 14329756) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID14329756
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)c1ccc(OCCCCCOc2ccc3c(c2)OC(C(=O)O)CC3)cc1O
InChIInChI=1S/C23H26O7/c1-15(24)19-9-8-17(13-20(19)25)28-11-3-2-4-12-29-18-7-5-16-6-10-21(23(26)27)30-22(16)14-18/h5,7-9,13-14,21,25H,2-4,6,10-12H2,1H3,(H,26,27)
InChIKeyRRYIUFMRPLXRJY-UHFFFAOYSA-N
XLogP4.00
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.00
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

ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 54541182
sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
CID 173014703
(2R)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329741
6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14541257
7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 18005850
6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 107005965
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
(2R)-6-acetyl-7-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70383872
N-hydroxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromene-2-carboxamide
CID 163392634
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392783

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 14329756) is 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is CC(=O)c1ccc(OCCCCCOc2ccc3c(c2)OC(C(=O)O)CC3)cc1O.
What is the InChIKey of 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is RRYIUFMRPLXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-15(24)19-9-8-17(13-20(19)25)28-11-3-2-4-12-29-18-7-5-16-6-10-21(23(26)27)30-22(16)14-18/h5,7-9,13-14,21,25H,2-4,6,10-12H2,1H3,(H,26,27).
What are the key properties of 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 414.45 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 14329756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).