butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate

C20H17BrClFN2O5 — CID 175994720

IUPACbutan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])c(C(=O)c2cc(F)ccc2Cl)c(Br)c1N
InChIInChI=1S/C20H17BrClFN2O5/c1-3-10(2)30-16(26)7-4-11-8-15(25(28)29)17(18(21)19(11)24)20(27)13-9-12(23)5-6-14(13)22/h4-10H,3,24H2,1-2H3/b7-4+
InChIKeyJUROSJZAHUQODN-QPJJXVBHSA-N
MW499.72 g/mol
LogP5.32
Rot. Bonds7

About butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate

butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate (PubChem CID 175994720) has the molecular formula C20H17BrClFN2O5 and a molecular weight of 499.72 g/mol. Its IUPAC name is butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate
PubChem CID175994720
Molecular FormulaC20H17BrClFN2O5
Molecular Weight499.72 g/mol
Exact Mass498.00
IUPAC Namebutan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])c(C(=O)c2cc(F)ccc2Cl)c(Br)c1N
InChIInChI=1S/C20H17BrClFN2O5/c1-3-10(2)30-16(26)7-4-11-8-15(25(28)29)17(18(21)19(11)24)20(27)13-9-12(23)5-6-14(13)22/h4-10H,3,24H2,1-2H3/b7-4+
InChIKeyJUROSJZAHUQODN-QPJJXVBHSA-N
XLogP5.32
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
(2-chloro-5-fluorophenyl)-(4-methyl-3-nitrophenyl)methanone
CID 177201657
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate?
The IUPAC name of butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate (CID 175994720) is butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate.
What is the SMILES notation for butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate?
The canonical SMILES for butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate is CCC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])c(C(=O)c2cc(F)ccc2Cl)c(Br)c1N.
What is the InChIKey of butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate?
The InChIKey is JUROSJZAHUQODN-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H17BrClFN2O5/c1-3-10(2)30-16(26)7-4-11-8-15(25(28)29)17(18(21)19(11)24)20(27)13-9-12(23)5-6-14(13)22/h4-10H,3,24H2,1-2H3/b7-4+.
What are the key properties of butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate?
butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate has a molecular weight of 499.72 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 175994720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).