dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate

C19H15Cl2NO7 — CID 126052607

IUPACdimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H15Cl2NO7/c1-27-18(23)15(19(24)28-2)8-12-7-13(20)9-16(21)17(12)29-10-11-3-5-14(6-4-11)22(25)26/h3-9H,10H2,1-2H3
InChIKeyJCILEMOEDAQRSN-UHFFFAOYSA-N
MW440.24 g/mol
LogP4.21
Rot. Bonds7

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

dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate (PubChem CID 126052607) has the molecular formula C19H15Cl2NO7 and a molecular weight of 440.24 g/mol. Its IUPAC name is dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
PubChem CID126052607
Molecular FormulaC19H15Cl2NO7
Molecular Weight440.24 g/mol
Exact Mass439.02
IUPAC Namedimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H15Cl2NO7/c1-27-18(23)15(19(24)28-2)8-12-7-13(20)9-16(21)17(12)29-10-11-3-5-14(6-4-11)22(25)26/h3-9H,10H2,1-2H3
InChIKeyJCILEMOEDAQRSN-UHFFFAOYSA-N
XLogP4.21
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 1362538
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
1-(3,5-dichloro-2-phenylmethoxyphenyl)-N-methylmethanimine oxide
CID 20850887
dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126056672
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate (CID 126052607) is dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The InChIKey is JCILEMOEDAQRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO7/c1-27-18(23)15(19(24)28-2)8-12-7-13(20)9-16(21)17(12)29-10-11-3-5-14(6-4-11)22(25)26/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate has a molecular weight of 440.24 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 126052607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).