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

C16H20ClNO3 — CID 81151833

IUPAC(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCOC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-13-7-9-18(10-8-13)15-5-3-12(11-14(15)17)4-6-16(19)20/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/b6-4+
InChIKeySYOLTWUASPSRHQ-GQCTYLIASA-N
MW309.79 g/mol
LogP3.44
Rot. Bonds5

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

(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 81151833) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID81151833
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCOC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-13-7-9-18(10-8-13)15-5-3-12(11-14(15)17)4-6-16(19)20/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/b6-4+
InChIKeySYOLTWUASPSRHQ-GQCTYLIASA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 114411472
(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 81154815
(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858335
4-chloro-2-(4-ethoxypiperidin-1-yl)benzaldehyde
CID 114844014
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565
(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 81154605
3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79692636
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid (CID 81151833) is (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid is CCOC1CCN(c2ccc(/C=C/C(=O)O)cc2Cl)CC1.
What is the InChIKey of (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is SYOLTWUASPSRHQ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-21-13-7-9-18(10-8-13)15-5-3-12(11-14(15)17)4-6-16(19)20/h3-6,11,13H,2,7-10H2,1H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81151833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).