propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate

C17H17Cl3N2O4 — CID 88813798

IUPACpropan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
SMILESCC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C17H17Cl3N2O4/c1-8(2)25-16(23)10(6-21)7-22-12-5-11(18)14(19)13(15(12)20)17(24)26-9(3)4/h5,7-9,22H,1-4H3
InChIKeyNUDDNFBDSLKTMM-UHFFFAOYSA-N
MW419.69 g/mol
LogP4.98
Rot. Bonds6

About propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate

propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate (PubChem CID 88813798) has the molecular formula C17H17Cl3N2O4 and a molecular weight of 419.69 g/mol. Its IUPAC name is propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
PubChem CID88813798
Molecular FormulaC17H17Cl3N2O4
Molecular Weight419.69 g/mol
Exact Mass418.03
IUPAC Namepropan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
SMILESCC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C17H17Cl3N2O4/c1-8(2)25-16(23)10(6-21)7-22-12-5-11(18)14(19)13(15(12)20)17(24)26-9(3)4/h5,7-9,22H,1-4H3
InChIKeyNUDDNFBDSLKTMM-UHFFFAOYSA-N
XLogP4.98
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
CID 88811954
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
CID 70627822
propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
CID 70627506
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 87817981
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
CID 23013473
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
propan-2-yl 2,6-dichlorobenzoate
CID 22149751

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate?
The IUPAC name of propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate (CID 88813798) is propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate is CC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate?
The InChIKey is NUDDNFBDSLKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O4/c1-8(2)25-16(23)10(6-21)7-22-12-5-11(18)14(19)13(15(12)20)17(24)26-9(3)4/h5,7-9,22H,1-4H3.
What are the key properties of propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate?
propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate has a molecular weight of 419.69 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate is sourced from PubChem (CID 88813798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).