dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate

C15H12Cl2O5 — CID 126053971

IUPACdimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
SMILESC#CCOc1c(Cl)cc(Cl)cc1C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H12Cl2O5/c1-4-5-22-13-9(6-10(16)8-12(13)17)7-11(14(18)20-2)15(19)21-3/h1,6-8H,5H2,2-3H3
InChIKeyOHVFLZABUDTCNF-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.73
Rot. Bonds5

About dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate

dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate (PubChem CID 126053971) has the molecular formula C15H12Cl2O5 and a molecular weight of 343.16 g/mol. Its IUPAC name is dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
PubChem CID126053971
Molecular FormulaC15H12Cl2O5
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Namedimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
SMILESC#CCOc1c(Cl)cc(Cl)cc1C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H12Cl2O5/c1-4-5-22-13-9(6-10(16)8-12(13)17)7-11(14(18)20-2)15(19)21-3/h1,6-8H,5H2,2-3H3
InChIKeyOHVFLZABUDTCNF-UHFFFAOYSA-N
XLogP2.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126052607
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126055928
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126069972
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126051792
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
CID 122455178

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate (CID 126053971) is dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate is C#CCOc1c(Cl)cc(Cl)cc1C=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate?
The InChIKey is OHVFLZABUDTCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O5/c1-4-5-22-13-9(6-10(16)8-12(13)17)7-11(14(18)20-2)15(19)21-3/h1,6-8H,5H2,2-3H3.
What are the key properties of dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate?
dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate has a molecular weight of 343.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 126053971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).