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

C14H16ClNO3 — CID 114858153

IUPAC(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-8-12(15)4-2-11(13)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyLBVYZCGMPZGNNH-HWKANZROSA-N
MW281.74 g/mol
LogP2.66
Rot. Bonds3

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

(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 114858153) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID114858153
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-8-12(15)4-2-11(13)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyLBVYZCGMPZGNNH-HWKANZROSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (CID 114858153) is (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is CC1COCCN1c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is LBVYZCGMPZGNNH-HWKANZROSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-8-12(15)4-2-11(13)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).