5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid

C33H38N2O5 — CID 139715611

IUPAC5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
SMILESCOc1cc(C=CC=CC(=O)O)ccc1OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H38N2O5/c1-38-31-26-27(10-8-9-15-32(36)37)16-17-30(31)40-25-24-39-23-22-34-18-20-35(21-19-34)33(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-17,26,33H,18-25H2,1H3,(H,36,37)
InChIKeyDWYCOHWMBMGDQN-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.15
Rot. Bonds14

About 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid

5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid (PubChem CID 139715611) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
PubChem CID139715611
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
SMILESCOc1cc(C=CC=CC(=O)O)ccc1OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H38N2O5/c1-38-31-26-27(10-8-9-15-32(36)37)16-17-30(31)40-25-24-39-23-22-34-18-20-35(21-19-34)33(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-17,26,33H,18-25H2,1H3,(H,36,37)
InChIKeyDWYCOHWMBMGDQN-UHFFFAOYSA-N
XLogP5.15
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride
CID 67924673
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715560
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid (CID 139715611) is 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid is COc1cc(C=CC=CC(=O)O)ccc1OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?
The InChIKey is DWYCOHWMBMGDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-38-31-26-27(10-8-9-15-32(36)37)16-17-30(31)40-25-24-39-23-22-34-18-20-35(21-19-34)33(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-17,26,33H,18-25H2,1H3,(H,36,37).
What are the key properties of 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid has a molecular weight of 542.68 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 139715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).