ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane

C29H31NO8 — CID 142971572

IUPACethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
SMILESC.CCOC(=O)COc1ccc(C(=Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C28H27NO8.CH4/c1-3-34-27(30)18-36-24-13-7-21(8-14-24)26(17-20-5-11-23(12-6-20)29(32)33)22-9-15-25(16-10-22)37-19-28(31)35-4-2;/h5-17H,3-4,18-19H2,1-2H3;1H4
InChIKeyWKJLBKCECSIRDS-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.70
Rot. Bonds12

About ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane

ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane (PubChem CID 142971572) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane.

Molecular Properties

Compound Nameethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
PubChem CID142971572
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Nameethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
SMILESC.CCOC(=O)COc1ccc(C(=Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C28H27NO8.CH4/c1-3-34-27(30)18-36-24-13-7-21(8-14-24)26(17-20-5-11-23(12-6-20)29(32)33)22-9-15-25(16-10-22)37-19-28(31)35-4-2;/h5-17H,3-4,18-19H2,1-2H3;1H4
InChIKeyWKJLBKCECSIRDS-UHFFFAOYSA-N
XLogP5.70
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane?
The IUPAC name of ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane (CID 142971572) is ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane.
What is the SMILES notation for ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane?
The canonical SMILES for ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane is C.CCOC(=O)COc1ccc(C(=Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane?
The InChIKey is WKJLBKCECSIRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8.CH4/c1-3-34-27(30)18-36-24-13-7-21(8-14-24)26(17-20-5-11-23(12-6-20)29(32)33)22-9-15-25(16-10-22)37-19-28(31)35-4-2;/h5-17H,3-4,18-19H2,1-2H3;1H4.
What are the key properties of ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane?
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane has a molecular weight of 521.57 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane is sourced from PubChem (CID 142971572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).