4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

C15H16ClNO5 — CID 7851537

IUPAC4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO5/c1-2-21-14(19)6-7-15(20)22-10-13(18)17-9-11-4-3-5-12(16)8-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b7-6+
InChIKeySFTNFKGQHWDPBZ-VOTSOKGWSA-N
MW325.75 g/mol
LogP1.62
Rot. Bonds7

About 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851537) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851537
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO5/c1-2-21-14(19)6-7-15(20)22-10-13(18)17-9-11-4-3-5-12(16)8-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b7-6+
InChIKeySFTNFKGQHWDPBZ-VOTSOKGWSA-N
XLogP1.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881877
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363665
N-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17071179
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 7486670
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 60708141

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851537) is 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is SFTNFKGQHWDPBZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-2-21-14(19)6-7-15(20)22-10-13(18)17-9-11-4-3-5-12(16)8-11/h3-8H,2,9-10H2,1H3,(H,17,18)/b7-6+.
What are the key properties of 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 325.75 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).