ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate

C19H17Cl2NO4 — CID 54219790

IUPACethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(NC(=O)OCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO4/c1-2-25-18(23)11-17(14-6-4-3-5-7-14)22-19(24)26-12-13-8-9-15(20)16(21)10-13/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyQBTICXSDMPACSR-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.82
Rot. Bonds6

About ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate

ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate (PubChem CID 54219790) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate
PubChem CID54219790
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Nameethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(NC(=O)OCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO4/c1-2-25-18(23)11-17(14-6-4-3-5-7-14)22-19(24)26-12-13-8-9-15(20)16(21)10-13/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyQBTICXSDMPACSR-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate (CID 54219790) is ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate is CCOC(=O)C=C(NC(=O)OCc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate?
The InChIKey is QBTICXSDMPACSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-2-25-18(23)11-17(14-6-4-3-5-7-14)22-19(24)26-12-13-8-9-15(20)16(21)10-13/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate?
ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate has a molecular weight of 394.25 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-dichlorophenyl)methoxycarbonylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 54219790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).