2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid

C28H24N2O4 — CID 70168941

IUPAC2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(=C/c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C28H24N2O4/c1-19(28(32)33)29-27(31)25(17-20-7-3-2-4-8-20)21-12-15-24(16-13-21)34-18-23-14-11-22-9-5-6-10-26(22)30-23/h2-17,19H,18H2,1H3,(H,29,31)(H,32,33)/b25-17+
InChIKeyINTKJWUYOCPHBZ-KOEQRZSOSA-N
MW452.51 g/mol
LogP4.94
Rot. Bonds8

About 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid

2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 70168941) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID70168941
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(=C/c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C28H24N2O4/c1-19(28(32)33)29-27(31)25(17-20-7-3-2-4-8-20)21-12-15-24(16-13-21)34-18-23-14-11-22-9-5-6-10-26(22)30-23/h2-17,19H,18H2,1H3,(H,29,31)(H,32,33)/b25-17+
InChIKeyINTKJWUYOCPHBZ-KOEQRZSOSA-N
XLogP4.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 54591118
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124597
N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 123738402
3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124755
3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124500
N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 67124693
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 70169804
2-[(4-phenylbenzoyl)amino]-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10278753
3-(dimethylamino)-2-pyridin-4-yl-1-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 74959817

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid (CID 70168941) is 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(=C/c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is INTKJWUYOCPHBZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-19(28(32)33)29-27(31)25(17-20-7-3-2-4-8-20)21-12-15-24(16-13-21)34-18-23-14-11-22-9-5-6-10-26(22)30-23/h2-17,19H,18H2,1H3,(H,29,31)(H,32,33)/b25-17+.
What are the key properties of 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 70168941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).