7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid

C24H28O7 — CID 14329761

IUPAC7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)OCC(C(=O)O)C3)ccc(C(C)=O)c1O
InChIInChI=1S/C24H28O7/c1-3-5-20-21(9-8-19(15(2)25)23(20)26)30-11-4-10-29-18-7-6-16-12-17(24(27)28)14-31-22(16)13-18/h6-9,13,17,26H,3-5,10-12,14H2,1-2H3,(H,27,28)
InChIKeyYYKKVBNYGCXBJE-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.03
Rot. Bonds10

About 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid

7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 14329761) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID14329761
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)OCC(C(=O)O)C3)ccc(C(C)=O)c1O
InChIInChI=1S/C24H28O7/c1-3-5-20-21(9-8-19(15(2)25)23(20)26)30-11-4-10-29-18-7-6-16-12-17(24(27)28)14-31-22(16)13-18/h6-9,13,17,26H,3-5,10-12,14H2,1-2H3,(H,27,28)
InChIKeyYYKKVBNYGCXBJE-UHFFFAOYSA-N
XLogP4.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.03
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

2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 14329727
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
(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
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
CID 23318397
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
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 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 14329761) is 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is CCCc1c(OCCCOc2ccc3c(c2)OCC(C(=O)O)C3)ccc(C(C)=O)c1O.
What is the InChIKey of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is YYKKVBNYGCXBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-3-5-20-21(9-8-19(15(2)25)23(20)26)30-11-4-10-29-18-7-6-16-12-17(24(27)28)14-31-22(16)13-18/h6-9,13,17,26H,3-5,10-12,14H2,1-2H3,(H,27,28).
What are the key properties of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 14329761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).