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

C20H18BrNO8 — CID 1362538

IUPACdimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC
InChIInChI=1S/C20H18BrNO8/c1-27-17-10-13(8-15(19(23)28-2)20(24)29-3)9-16(21)18(17)30-11-12-4-6-14(7-5-12)22(25)26/h4-10H,11H2,1-3H3
InChIKeyFDZZXZBCROFRCA-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.67
Rot. Bonds8

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

dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate (PubChem CID 1362538) has the molecular formula C20H18BrNO8 and a molecular weight of 480.27 g/mol. Its IUPAC name is dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
PubChem CID1362538
Molecular FormulaC20H18BrNO8
Molecular Weight480.27 g/mol
Exact Mass479.02
IUPAC Namedimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC
InChIInChI=1S/C20H18BrNO8/c1-27-17-10-13(8-15(19(23)28-2)20(24)29-3)9-16(21)18(17)30-11-12-4-6-14(7-5-12)22(25)26/h4-10H,11H2,1-3H3
InChIKeyFDZZXZBCROFRCA-UHFFFAOYSA-N
XLogP3.67
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126056672
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126217209
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate (CID 1362538) is dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
The InChIKey is FDZZXZBCROFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO8/c1-27-17-10-13(8-15(19(23)28-2)20(24)29-3)9-16(21)18(17)30-11-12-4-6-14(7-5-12)22(25)26/h4-10H,11H2,1-3H3.
What are the key properties of dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate?
dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate has a molecular weight of 480.27 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 1362538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).