2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate

C23H25FN2O8 — CID 74006960

IUPAC2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
SMILESCCC(CC)COC(=O)C=Cc1ccc(OC)c(OCc2c([N+](=O)[O-])cc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H25FN2O8/c1-4-15(5-2)13-34-23(27)9-7-16-6-8-21(32-3)22(10-16)33-14-18-19(25(28)29)11-17(24)12-20(18)26(30)31/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyOMNPZKCSRMTMIM-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.22
Rot. Bonds12

About 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate

2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate (PubChem CID 74006960) has the molecular formula C23H25FN2O8 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
PubChem CID74006960
Molecular FormulaC23H25FN2O8
Molecular Weight476.46 g/mol
Exact Mass476.16
IUPAC Name2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
SMILESCCC(CC)COC(=O)C=Cc1ccc(OC)c(OCc2c([N+](=O)[O-])cc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H25FN2O8/c1-4-15(5-2)13-34-23(27)9-7-16-6-8-21(32-3)22(10-16)33-14-18-19(25(28)29)11-17(24)12-20(18)26(30)31/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyOMNPZKCSRMTMIM-UHFFFAOYSA-N
XLogP5.22
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate (CID 74006960) is 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate is CCC(CC)COC(=O)C=Cc1ccc(OC)c(OCc2c([N+](=O)[O-])cc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is OMNPZKCSRMTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O8/c1-4-15(5-2)13-34-23(27)9-7-16-6-8-21(32-3)22(10-16)33-14-18-19(25(28)29)11-17(24)12-20(18)26(30)31/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate?
2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 476.46 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 3-[3-[(4-fluoro-2,6-dinitrophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 74006960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).