4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate

C17H20ClFO4 — CID 156833571

IUPAC4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate
SMILESCCOC(=O)/C(=C\c1cccc(Cl)c1F)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFO4/c1-5-22-16(21)12(10-14(20)23-17(2,3)4)9-11-7-6-8-13(18)15(11)19/h6-9H,5,10H2,1-4H3/b12-9-
InChIKeyBEDCAFVQNISBDB-XFXZXTDPSA-N
MW342.79 g/mol
LogP4.16
Rot. Bonds5

About 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate

4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate (PubChem CID 156833571) has the molecular formula C17H20ClFO4 and a molecular weight of 342.79 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate
PubChem CID156833571
Molecular FormulaC17H20ClFO4
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate
SMILESCCOC(=O)/C(=C\c1cccc(Cl)c1F)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFO4/c1-5-22-16(21)12(10-14(20)23-17(2,3)4)9-11-7-6-8-13(18)15(11)19/h6-9H,5,10H2,1-4H3/b12-9-
InChIKeyBEDCAFVQNISBDB-XFXZXTDPSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636415
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate (CID 156833571) is 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate is CCOC(=O)/C(=C\c1cccc(Cl)c1F)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate?
The InChIKey is BEDCAFVQNISBDB-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H20ClFO4/c1-5-22-16(21)12(10-14(20)23-17(2,3)4)9-11-7-6-8-13(18)15(11)19/h6-9H,5,10H2,1-4H3/b12-9-.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate?
4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate has a molecular weight of 342.79 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate is sourced from PubChem (CID 156833571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).