methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate

C24H22N2O4 — CID 76878914

IUPACmethyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
SMILESCOC(=O)C(NC(=O)C=Cc1ccc(OCc2cccnc2)cc1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)23(20-7-3-2-4-8-20)26-22(27)14-11-18-9-12-21(13-10-18)30-17-19-6-5-15-25-16-19/h2-16,23H,17H2,1H3,(H,26,27)
InChIKeyCUORRNCOILXWKU-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate

methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate (PubChem CID 76878914) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
PubChem CID76878914
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
SMILESCOC(=O)C(NC(=O)C=Cc1ccc(OCc2cccnc2)cc1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)23(20-7-3-2-4-8-20)26-22(27)14-11-18-9-12-21(13-10-18)30-17-19-6-5-15-25-16-19/h2-16,23H,17H2,1H3,(H,26,27)
InChIKeyCUORRNCOILXWKU-UHFFFAOYSA-N
XLogP3.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 166282599
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819695
(E)-N-hydroxy-3-[4-[1-methoxy-2-(4-phenylmethoxyphenyl)ethyl]phenyl]prop-2-enamide
CID 10408871
(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 2218313

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate?
The IUPAC name of methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate (CID 76878914) is methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate?
The canonical SMILES for methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate is COC(=O)C(NC(=O)C=Cc1ccc(OCc2cccnc2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate?
The InChIKey is CUORRNCOILXWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-24(28)23(20-7-3-2-4-8-20)26-22(27)14-11-18-9-12-21(13-10-18)30-17-19-6-5-15-25-16-19/h2-16,23H,17H2,1H3,(H,26,27).
What are the key properties of methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate?
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate has a molecular weight of 402.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate is sourced from PubChem (CID 76878914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).