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

C23H26ClNO3 — CID 98935884

IUPAC(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C23H26ClNO3/c1-2-28-21-6-4-3-5-18(21)7-12-22(26)25-17-23(13-15-27-16-14-23)19-8-10-20(24)11-9-19/h3-12H,2,13-17H2,1H3,(H,25,26)/b12-7+
InChIKeyKGVUFZGXXARNPO-KPKJPENVSA-N
MW399.92 g/mol
LogP4.62
Rot. Bonds7

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

(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 98935884) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID98935884
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C23H26ClNO3/c1-2-28-21-6-4-3-5-18(21)7-12-22(26)25-17-23(13-15-27-16-14-23)19-8-10-20(24)11-9-19/h3-12H,2,13-17H2,1H3,(H,25,26)/b12-7+
InChIKeyKGVUFZGXXARNPO-KPKJPENVSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 98935516
1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449820
(E)-3-(4-ethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 94650415
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-4-(2-ethoxyphenoxy)butanamide
CID 52737970
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide
CID 176519551
2-ethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448887
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 9480960
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
CID 60576380
N-[(4-phenyloxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1308572
3-(4-chlorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]propanamide
CID 60573347

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide (CID 98935884) is (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1/C=C/C(=O)NCC1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is KGVUFZGXXARNPO-KPKJPENVSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-2-28-21-6-4-3-5-18(21)7-12-22(26)25-17-23(13-15-27-16-14-23)19-8-10-20(24)11-9-19/h3-12H,2,13-17H2,1H3,(H,25,26)/b12-7+.
What are the key properties of (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide?
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 399.92 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 98935884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).