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

C21H13Cl4N5O5 — CID 169146547

IUPACethyl N-[(Z)-2-cyano-3-[3,5-dichloro-4-[(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)oxy]anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(Oc2n[nH]c(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1
InChIInChI=1S/C21H13Cl4N5O5/c1-2-34-21(33)28-18(31)9(7-26)8-27-10-3-15(24)17(16(25)4-10)35-20-12-6-14(23)13(22)5-11(12)19(32)29-30-20/h3-6,8,27H,2H2,1H3,(H,29,32)(H,28,31,33)/b9-8-
InChIKeyMTDNVAGYWPPNOC-HJWRWDBZSA-N
MW557.18 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 169146547) has the molecular formula C21H13Cl4N5O5 and a molecular weight of 557.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-[3,5-dichloro-4-[(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)oxy]anilino]prop-2-enoyl]carbamate
PubChem CID169146547
Molecular FormulaC21H13Cl4N5O5
Molecular Weight557.18 g/mol
Exact Mass554.97
IUPAC Nameethyl N-[(Z)-2-cyano-3-[3,5-dichloro-4-[(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)oxy]anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(Oc2n[nH]c(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1
InChIInChI=1S/C21H13Cl4N5O5/c1-2-34-21(33)28-18(31)9(7-26)8-27-10-3-15(24)17(16(25)4-10)35-20-12-6-14(23)13(22)5-11(12)19(32)29-30-20/h3-6,8,27H,2H2,1H3,(H,29,32)(H,28,31,33)/b9-8-
InChIKeyMTDNVAGYWPPNOC-HJWRWDBZSA-N
XLogP5.42
TPSA146.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.18
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
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-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 155363490
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
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
ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[[6-oxo-4-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 172950597
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-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NC(=O)/C(C#N)=C\Nc1cc(Cl)c(Oc2n[nH]c(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is MTDNVAGYWPPNOC-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H13Cl4N5O5/c1-2-34-21(33)28-18(31)9(7-26)8-27-10-3-15(24)17(16(25)4-10)35-20-12-6-14(23)13(22)5-11(12)19(32)29-30-20/h3-6,8,27H,2H2,1H3,(H,29,32)(H,28,31,33)/b9-8-.
What are the key properties of 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?
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 has a molecular weight of 557.18 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).