dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate

C19H15Br2ClO5 — CID 126056672

IUPACdimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)C(=O)OC
InChIInChI=1S/C19H15Br2ClO5/c1-25-18(23)14(19(24)26-2)7-12-8-15(20)17(16(21)9-12)27-10-11-3-5-13(22)6-4-11/h3-9H,10H2,1-2H3
InChIKeySYVSEUBUJWAODY-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.17
Rot. Bonds6

About dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate

dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate (PubChem CID 126056672) has the molecular formula C19H15Br2ClO5 and a molecular weight of 518.59 g/mol. Its IUPAC name is dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
PubChem CID126056672
Molecular FormulaC19H15Br2ClO5
Molecular Weight518.59 g/mol
Exact Mass515.90
IUPAC Namedimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)C(=O)OC
InChIInChI=1S/C19H15Br2ClO5/c1-25-18(23)14(19(24)26-2)7-12-8-15(20)17(16(21)9-12)27-10-11-3-5-13(22)6-4-11/h3-9H,10H2,1-2H3
InChIKeySYVSEUBUJWAODY-UHFFFAOYSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.17
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'}

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Related Compounds

dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 1362538
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126024353
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364041
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
CID 126274414
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126052607
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate (CID 126056672) is dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate?
The InChIKey is SYVSEUBUJWAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2ClO5/c1-25-18(23)14(19(24)26-2)7-12-8-15(20)17(16(21)9-12)27-10-11-3-5-13(22)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate?
dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate has a molecular weight of 518.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 126056672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).