ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate

C15H17ClO3 — CID 135058909

IUPACethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(C)(C)Cc2ccc(Cl)cc21
InChIInChI=1S/C15H17ClO3/c1-4-18-14(17)8-13-12-7-11(16)6-5-10(12)9-15(2,3)19-13/h5-8H,4,9H2,1-3H3/b13-8-
InChIKeyFUARJSASSOEJQQ-JYRVWZFOSA-N
MW280.75 g/mol
LogP3.60
Rot. Bonds2

About ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate

ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate (PubChem CID 135058909) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate
PubChem CID135058909
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Nameethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(C)(C)Cc2ccc(Cl)cc21
InChIInChI=1S/C15H17ClO3/c1-4-18-14(17)8-13-12-7-11(16)6-5-10(12)9-15(2,3)19-13/h5-8H,4,9H2,1-3H3/b13-8-
InChIKeyFUARJSASSOEJQQ-JYRVWZFOSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate (CID 135058909) is ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate is CCOC(=O)/C=C1\OC(C)(C)Cc2ccc(Cl)cc21.
What is the InChIKey of ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate?
The InChIKey is FUARJSASSOEJQQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-4-18-14(17)8-13-12-7-11(16)6-5-10(12)9-15(2,3)19-13/h5-8H,4,9H2,1-3H3/b13-8-.
What are the key properties of ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate?
ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate has a molecular weight of 280.75 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate is sourced from PubChem (CID 135058909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).