(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide

C26H24N2O3 — CID 1275000

IUPAC(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C26H24N2O3/c27-16-21(26(29)28-17-22-10-6-14-30-22)15-24-23-11-5-4-9-20(23)12-13-25(24)31-18-19-7-2-1-3-8-19/h1-5,7-9,11-13,15,22H,6,10,14,17-18H2,(H,28,29)/b21-15+/t22-/m0/s1
InChIKeyKEYVISVOOWQCHN-VAZXNAHHSA-N
MW412.49 g/mol
LogP4.62
Rot. Bonds7

About (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide

(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide (PubChem CID 1275000) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
PubChem CID1275000
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C26H24N2O3/c27-16-21(26(29)28-17-22-10-6-14-30-22)15-24-23-11-5-4-9-20(23)12-13-25(24)31-18-19-7-2-1-3-8-19/h1-5,7-9,11-13,15,22H,6,10,14,17-18H2,(H,28,29)/b21-15+/t22-/m0/s1
InChIKeyKEYVISVOOWQCHN-VAZXNAHHSA-N
XLogP4.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117775
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21212314
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2876550
2-cyano-N-(2-fluorophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 2892920
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide (CID 1275000) is (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide is N#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is KEYVISVOOWQCHN-VAZXNAHHSA-N. The full InChI is InChI=1S/C26H24N2O3/c27-16-21(26(29)28-17-22-10-6-14-30-22)15-24-23-11-5-4-9-20(23)12-13-25(24)31-18-19-7-2-1-3-8-19/h1-5,7-9,11-13,15,22H,6,10,14,17-18H2,(H,28,29)/b21-15+/t22-/m0/s1.
What are the key properties of (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide?
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 1275000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).