(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid

C21H22O6 — CID 13019326

IUPAC(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(OCCCOc2cccc(/C=C/C(=O)O)c2)c(C)c1O
InChIInChI=1S/C21H22O6/c1-14-19(9-8-18(15(2)22)21(14)25)27-12-4-11-26-17-6-3-5-16(13-17)7-10-20(23)24/h3,5-10,13,25H,4,11-12H2,1-2H3,(H,23,24)/b10-7+
InChIKeyMSSXBLWTQAPJCW-JXMROGBWSA-N
MW370.40 g/mol
LogP3.85
Rot. Bonds9

About (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid (PubChem CID 13019326) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
PubChem CID13019326
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(OCCCOc2cccc(/C=C/C(=O)O)c2)c(C)c1O
InChIInChI=1S/C21H22O6/c1-14-19(9-8-18(15(2)22)21(14)25)27-12-4-11-26-17-6-3-5-16(13-17)7-10-20(23)24/h3,5-10,13,25H,4,11-12H2,1-2H3,(H,23,24)/b10-7+
InChIKeyMSSXBLWTQAPJCW-JXMROGBWSA-N
XLogP3.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid (CID 13019326) is (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid is CC(=O)c1ccc(OCCCOc2cccc(/C=C/C(=O)O)c2)c(C)c1O.
What is the InChIKey of (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is MSSXBLWTQAPJCW-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22O6/c1-14-19(9-8-18(15(2)22)21(14)25)27-12-4-11-26-17-6-3-5-16(13-17)7-10-20(23)24/h3,5-10,13,25H,4,11-12H2,1-2H3,(H,23,24)/b10-7+.
What are the key properties of (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 13019326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).