ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

C19H19ClN2O3 — CID 33168367

IUPACethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-2-25-19(24)12-9-14-7-10-15(11-8-14)21-13-18(23)22-17-6-4-3-5-16(17)20/h3-12,21H,2,13H2,1H3,(H,22,23)/b12-9+
InChIKeyRDVXDZNOGUBUSR-FMIVXFBMSA-N
MW358.83 g/mol
LogP3.97
Rot. Bonds7

About ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (PubChem CID 33168367) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
PubChem CID33168367
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Nameethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-2-25-19(24)12-9-14-7-10-15(11-8-14)21-13-18(23)22-17-6-4-3-5-16(17)20/h3-12,21H,2,13H2,1H3,(H,22,23)/b12-9+
InChIKeyRDVXDZNOGUBUSR-FMIVXFBMSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 33168693
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CID 22113287
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (CID 33168367) is ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The InChIKey is RDVXDZNOGUBUSR-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-2-25-19(24)12-9-14-7-10-15(11-8-14)21-13-18(23)22-17-6-4-3-5-16(17)20/h3-12,21H,2,13H2,1H3,(H,22,23)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate has a molecular weight of 358.83 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 33168367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).