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

C16H21NO4 — CID 20984224

IUPAC3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCN1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyZZESCJNJJNTZSE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds7

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

3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 20984224) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID20984224
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCN1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyZZESCJNJJNTZSE-UHFFFAOYSA-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

(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 71764534
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 52609236
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 20984224) is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZZESCJNJJNTZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
3-[3-methoxy-4-(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 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20984224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).