(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

C23H27NO5 — CID 20990461

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccccc2OCCN2CCCC2)C(=O)O)cc1OC
InChIInChI=1S/C23H27NO5/c1-27-21-10-9-17(16-22(21)28-2)19(23(25)26)15-18-7-3-4-8-20(18)29-14-13-24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,25,26)/b19-15-
InChIKeyJKYXFOSSOSFNIY-CYVLTUHYSA-N
MW397.47 g/mol
LogP3.80
Rot. Bonds9

About (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 20990461) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID20990461
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccccc2OCCN2CCCC2)C(=O)O)cc1OC
InChIInChI=1S/C23H27NO5/c1-27-21-10-9-17(16-22(21)28-2)19(23(25)26)15-18-7-3-4-8-20(18)29-14-13-24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,25,26)/b19-15-
InChIKeyJKYXFOSSOSFNIY-CYVLTUHYSA-N
XLogP3.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 20993089
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20984861
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953603
(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
CID 20838191
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 32577025
(Z)-3-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20989024

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 20990461) is (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is COc1ccc(/C(=C/c2ccccc2OCCN2CCCC2)C(=O)O)cc1OC.
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is JKYXFOSSOSFNIY-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-27-21-10-9-17(16-22(21)28-2)19(23(25)26)15-18-7-3-4-8-20(18)29-14-13-24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,25,26)/b19-15-.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20990461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).