(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide

C12H14ClNO3 — CID 134090198

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
SMILESCCO/C(O)=C/C(=O)NCc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-7,16H,2,8H2,1H3,(H,14,15)/b12-7+
InChIKeyCEFMQUIDXDPDQP-KPKJPENVSA-N
MW255.70 g/mol
LogP2.39
Rot. Bonds5

About (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide (PubChem CID 134090198) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
PubChem CID134090198
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
SMILESCCO/C(O)=C/C(=O)NCc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-7,16H,2,8H2,1H3,(H,14,15)/b12-7+
InChIKeyCEFMQUIDXDPDQP-KPKJPENVSA-N
XLogP2.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090203
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl N-[2-[(2-chlorophenyl)methylcarbamoylamino]ethyl]carbamate
CID 108897797
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
4-amino-N-[(2-chlorophenyl)methyl]-3-ethoxybutanamide
CID 114227270
[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl] ethyl carbonate
CID 108865473
(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid
CID 143054332
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide (CID 134090198) is (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide is CCO/C(O)=C/C(=O)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The InChIKey is CEFMQUIDXDPDQP-KPKJPENVSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-7,16H,2,8H2,1H3,(H,14,15)/b12-7+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide has a molecular weight of 255.70 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide is sourced from PubChem (CID 134090198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).