(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid

C21H23NO2 — CID 83953378

IUPAC(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/c2ccc(N3CCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23NO2/c1-2-16-5-9-18(10-6-16)20(21(23)24)15-17-7-11-19(12-8-17)22-13-3-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15-
InChIKeySANMDDNLQUJKDL-HKWRFOASSA-N
MW321.42 g/mol
LogP4.47
Rot. Bonds5

About (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid

(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (PubChem CID 83953378) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
PubChem CID83953378
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/c2ccc(N3CCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23NO2/c1-2-16-5-9-18(10-6-16)20(21(23)24)15-17-7-11-19(12-8-17)22-13-3-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15-
InChIKeySANMDDNLQUJKDL-HKWRFOASSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
3-(4-aminophenyl)-2-[4-[(4-ethylphenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 56984592
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
CID 19910832
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (CID 83953378) is (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is CCc1ccc(/C(=C/c2ccc(N3CCCC3)cc2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The InChIKey is SANMDDNLQUJKDL-HKWRFOASSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-16-5-9-18(10-6-16)20(21(23)24)15-17-7-11-19(12-8-17)22-13-3-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15-.
What are the key properties of (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83953378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).