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

C23H26O6 — CID 13019320

IUPAC(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1c(OCCCOc2ccccc2/C=C/C(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-3-7-19-21(12-11-18(16(2)24)23(19)27)29-15-6-14-28-20-9-5-4-8-17(20)10-13-22(25)26/h4-5,8-13,27H,3,6-7,14-15H2,1-2H3,(H,25,26)/b13-10+
InChIKeyCVKSRPMYMAHIGA-JLHYYAGUSA-N
MW398.46 g/mol
LogP4.49
Rot. Bonds11

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

(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (PubChem CID 13019320) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
PubChem CID13019320
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1c(OCCCOc2ccccc2/C=C/C(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-3-7-19-21(12-11-18(16(2)24)23(19)27)29-15-6-14-28-20-9-5-4-8-17(20)10-13-22(25)26/h4-5,8-13,27H,3,6-7,14-15H2,1-2H3,(H,25,26)/b13-10+
InChIKeyCVKSRPMYMAHIGA-JLHYYAGUSA-N
XLogP4.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.49
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
(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
CID 13019334
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (CID 13019320) is (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is CCCc1c(OCCCOc2ccccc2/C=C/C(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is CVKSRPMYMAHIGA-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H26O6/c1-3-7-19-21(12-11-18(16(2)24)23(19)27)29-15-6-14-28-20-9-5-4-8-17(20)10-13-22(25)26/h4-5,8-13,27H,3,6-7,14-15H2,1-2H3,(H,25,26)/b13-10+.
What are the key properties of (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 13019320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).