(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C15H18ClNO2 — CID 113418200

IUPAC(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)C1
InChIInChI=1S/C15H18ClNO2/c1-2-11-7-8-17(10-11)14-5-3-12(9-13(14)16)4-6-15(18)19/h3-6,9,11H,2,7-8,10H2,1H3,(H,18,19)/b6-4+
InChIKeyLSZIGICLHLQPBI-GQCTYLIASA-N
MW279.77 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 113418200) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID113418200
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)C1
InChIInChI=1S/C15H18ClNO2/c1-2-11-7-8-17(10-11)14-5-3-12(9-13(14)16)4-6-15(18)19/h3-6,9,11H,2,7-8,10H2,1H3,(H,18,19)/b6-4+
InChIKeyLSZIGICLHLQPBI-GQCTYLIASA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 113418200) is (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CCC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)C1.
What is the InChIKey of (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is LSZIGICLHLQPBI-GQCTYLIASA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-2-11-7-8-17(10-11)14-5-3-12(9-13(14)16)4-6-15(18)19/h3-6,9,11H,2,7-8,10H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113418200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).