(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide

C21H22ClNO2 — CID 60576380

IUPAC(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H22ClNO2/c22-19-8-4-7-18(15-19)21(11-13-25-14-12-21)16-23-20(24)10-9-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,23,24)/b10-9+
InChIKeySXUFDAQXBGELRK-MDZDMXLPSA-N
MW355.87 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 60576380) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
PubChem CID60576380
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H22ClNO2/c22-19-8-4-7-18(15-19)21(11-13-25-14-12-21)16-23-20(24)10-9-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,23,24)/b10-9+
InChIKeySXUFDAQXBGELRK-MDZDMXLPSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 898152
3-(4-fluorophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acrylamide
CID 1212752
N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)cinnamamide
CID 846516
US9102591, 3-Chloro-N-[4-(4-chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-2-fluoro-benzamide
CID 117869734
US9102591, N-[4-(4-Chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-2-methyl-benzamide
CID 27449030
2-chloro-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 755209
N'-[(2-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]ethanediamide
CID 27451892
1-(4-chlorophenyl)-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)cyclopentanecarboxamide
CID 45561154
3-chloro-N-[(4-phenyl-4-oxepanyl)methyl]benzamide
CID 53165511
4-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]oxane-4-carboxamide
CID 134800662
N-benzyl-4-(4-chlorophenyl)oxane-4-carboxamide
CID 134800950
4-(4-chlorophenyl)-N-(3-phenylpropyl)oxane-4-carboxamide
CID 134802170

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide (CID 60576380) is (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is SXUFDAQXBGELRK-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22ClNO2/c22-19-8-4-7-18(15-19)21(11-13-25-14-12-21)16-23-20(24)10-9-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,23,24)/b10-9+.
What are the key properties of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 355.87 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 60576380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).