(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid

C17H17NO3 — CID 122703391

IUPAC(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCOCC2)c2ccccc12
InChIInChI=1S/C17H17NO3/c19-17(20)8-6-13-5-7-16(18-9-11-21-12-10-18)15-4-2-1-3-14(13)15/h1-8H,9-12H2,(H,19,20)/b8-6+
InChIKeyRZLRTJVQFQBWQE-SOFGYWHQSA-N
MW283.33 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid

(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid (PubChem CID 122703391) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
PubChem CID122703391
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCOCC2)c2ccccc12
InChIInChI=1S/C17H17NO3/c19-17(20)8-6-13-5-7-16(18-9-11-21-12-10-18)15-4-2-1-3-14(13)15/h1-8H,9-12H2,(H,19,20)/b8-6+
InChIKeyRZLRTJVQFQBWQE-SOFGYWHQSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.77
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

(4-morpholin-4-ylnaphthalene-1-carbonyl) 4-morpholin-4-ylnaphthalene-1-carboxylate
CID 87307439
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
2-hydroxy-3-(4-morpholin-4-ylnaphthalen-1-yl)propanoic acid
CID 175286928
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737
(E)-3-(1-benzofuran-3-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 11586936
4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]benzamide
CID 69311793
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
2-(2-morpholin-4-ylphenyl)-2-oxoacetic acid
CID 117341791
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885
(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
CID 10707578

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid (CID 122703391) is (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCOCC2)c2ccccc12.
What is the InChIKey of (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is RZLRTJVQFQBWQE-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO3/c19-17(20)8-6-13-5-7-16(18-9-11-21-12-10-18)15-4-2-1-3-14(13)15/h1-8H,9-12H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid?
(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 122703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).