(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate

C25H24N2O4 — CID 53340645

IUPAC(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
SMILESC=CCc1ccc(OC(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-3-8-18-12-13-22(23(16-18)30-2)31-25(29)21(15-19-9-5-4-6-10-19)27-24(28)20-11-7-14-26-17-20/h3-7,9-14,16-17,21H,1,8,15H2,2H3,(H,27,28)
InChIKeySEOBFHXJYWQMQV-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.77
Rot. Bonds9

About (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate

(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 53340645) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
PubChem CID53340645
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
SMILESC=CCc1ccc(OC(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-3-8-18-12-13-22(23(16-18)30-2)31-25(29)21(15-19-9-5-4-6-10-19)27-24(28)20-11-7-14-26-17-20/h3-7,9-14,16-17,21H,1,8,15H2,2H3,(H,27,28)
InChIKeySEOBFHXJYWQMQV-UHFFFAOYSA-N
XLogP3.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid
CID 161325427
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
CID 122605306
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-benzamido-3-phenylpropanoate
CID 46817744
(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 160975177
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119626077
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 45371355

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate (CID 53340645) is (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate is C=CCc1ccc(OC(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is SEOBFHXJYWQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-8-18-12-13-22(23(16-18)30-2)31-25(29)21(15-19-9-5-4-6-10-19)27-24(28)20-11-7-14-26-17-20/h3-7,9-14,16-17,21H,1,8,15H2,2H3,(H,27,28).
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate?
(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 416.48 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 53340645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).