(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

C16H21NO4 — CID 42311398

IUPAC(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+
InChIKeyZWMZLHIIMSCVDV-FNORWQNLSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds7

About (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 42311398) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID42311398
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+
InChIKeyZWMZLHIIMSCVDV-FNORWQNLSA-N
XLogP2.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.27
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

3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
N-[[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 22680522
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 42311398) is (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1OCCN1CCCC1.
What is the InChIKey of (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZWMZLHIIMSCVDV-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 42311398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).