(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide

C27H27ClN2O3 — CID 42484513

IUPAC(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1
InChIInChI=1S/C27H27ClN2O3/c28-26-8-2-1-6-23(26)11-14-27(31)30(19-25-7-4-16-32-25)18-21-9-12-24(13-10-21)33-20-22-5-3-15-29-17-22/h1-3,5-6,8-15,17,25H,4,7,16,18-20H2/b14-11+/t25-/m1/s1
InChIKeyYBRXGFQFUKLJRS-IGQYLQMFSA-N
MW462.98 g/mol
LogP5.53
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 42484513) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
PubChem CID42484513
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1
InChIInChI=1S/C27H27ClN2O3/c28-26-8-2-1-6-23(26)11-14-27(31)30(19-25-7-4-16-32-25)18-21-9-12-24(13-10-21)33-20-22-5-3-15-29-17-22/h1-3,5-6,8-15,17,25H,4,7,16,18-20H2/b14-11+/t25-/m1/s1
InChIKeyYBRXGFQFUKLJRS-IGQYLQMFSA-N
XLogP5.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42480447
3-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352018
N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
CID 3348745
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400236
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400235
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42366526

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide (CID 42484513) is (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is YBRXGFQFUKLJRS-IGQYLQMFSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c28-26-8-2-1-6-23(26)11-14-27(31)30(19-25-7-4-16-32-25)18-21-9-12-24(13-10-21)33-20-22-5-3-15-29-17-22/h1-3,5-6,8-15,17,25H,4,7,16,18-20H2/b14-11+/t25-/m1/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 462.98 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 42484513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).