4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid

C22H23FN2O5 — CID 175170702

IUPAC4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCN(C(=O)O)CC2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H23FN2O5/c1-29-20-14-16(6-8-19(20)30-15-17-4-2-3-5-18(17)23)7-9-21(26)24-10-12-25(13-11-24)22(27)28/h2-9,14H,10-13,15H2,1H3,(H,27,28)
InChIKeyRCATZNQKEILMFV-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.25
Rot. Bonds6

About 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid

4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid (PubChem CID 175170702) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
PubChem CID175170702
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCN(C(=O)O)CC2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H23FN2O5/c1-29-20-14-16(6-8-19(20)30-15-17-4-2-3-5-18(17)23)7-9-21(26)24-10-12-25(13-11-24)22(27)28/h2-9,14H,10-13,15H2,1H3,(H,27,28)
InChIKeyRCATZNQKEILMFV-UHFFFAOYSA-N
XLogP3.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4210585
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70430326
(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19291140

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid (CID 175170702) is 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid is COc1cc(C=CC(=O)N2CCN(C(=O)O)CC2)ccc1OCc1ccccc1F.
What is the InChIKey of 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
The InChIKey is RCATZNQKEILMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-29-20-14-16(6-8-19(20)30-15-17-4-2-3-5-18(17)23)7-9-21(26)24-10-12-25(13-11-24)22(27)28/h2-9,14H,10-13,15H2,1H3,(H,27,28).
What are the key properties of 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid?
4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid has a molecular weight of 414.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175170702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).