(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C22H24O6 — CID 13019317

IUPAC(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1c(OCCOc2cccc(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24O6/c1-3-5-19-20(10-9-18(15(2)23)22(19)26)28-13-12-27-17-7-4-6-16(14-17)8-11-21(24)25/h4,6-11,14,26H,3,5,12-13H2,1-2H3,(H,24,25)/b11-8+
InChIKeyPEJOYUFZLWBKIO-DHZHZOJOSA-N
MW384.43 g/mol
LogP4.10
Rot. Bonds10

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

(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 13019317) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID13019317
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1c(OCCOc2cccc(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24O6/c1-3-5-19-20(10-9-18(15(2)23)22(19)26)28-13-12-27-17-7-4-6-16(14-17)8-11-21(24)25/h4,6-11,14,26H,3,5,12-13H2,1-2H3,(H,24,25)/b11-8+
InChIKeyPEJOYUFZLWBKIO-DHZHZOJOSA-N
XLogP4.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.10
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-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
CID 13019334
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
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 54403318
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 13019317) is (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCCc1c(OCCOc2cccc(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is PEJOYUFZLWBKIO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H24O6/c1-3-5-19-20(10-9-18(15(2)23)22(19)26)28-13-12-27-17-7-4-6-16(14-17)8-11-21(24)25/h4,6-11,14,26H,3,5,12-13H2,1-2H3,(H,24,25)/b11-8+.
What are the key properties of (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 13019317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).