ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate

C13H10Cl2FN3O4 — CID 170120348

IUPACethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(OF)c(Cl)c1
InChIInChI=1S/C13H10Cl2FN3O4/c1-2-22-13(21)19-12(20)7(5-17)6-18-8-3-9(14)11(23-16)10(15)4-8/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6-
InChIKeyCXLZLPQJMBQFTA-SREVYHEPSA-N
MW362.14 g/mol
LogP3.35
Rot. Bonds5

About ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate (PubChem CID 170120348) has the molecular formula C13H10Cl2FN3O4 and a molecular weight of 362.14 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
PubChem CID170120348
Molecular FormulaC13H10Cl2FN3O4
Molecular Weight362.14 g/mol
Exact Mass361.00
IUPAC Nameethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(OF)c(Cl)c1
InChIInChI=1S/C13H10Cl2FN3O4/c1-2-22-13(21)19-12(20)7(5-17)6-18-8-3-9(14)11(23-16)10(15)4-8/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6-
InChIKeyCXLZLPQJMBQFTA-SREVYHEPSA-N
XLogP3.35
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(Z)-2-cyano-3-[3,5-dichloro-4-[(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)oxy]anilino]prop-2-enoyl]carbamate
CID 169146547
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
CID 5188363
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate (CID 170120348) is ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(OF)c(Cl)c1.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate?
The InChIKey is CXLZLPQJMBQFTA-SREVYHEPSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O4/c1-2-22-13(21)19-12(20)7(5-17)6-18-8-3-9(14)11(23-16)10(15)4-8/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate has a molecular weight of 362.14 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 170120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).