butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

C22H20BrNO4 — CID 73212376

IUPACbutyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1
InChIInChI=1S/C22H20BrNO4/c1-2-3-12-28-20(25)11-7-15-6-10-19-18(13-15)21(26)22(27)24(19)14-16-4-8-17(23)9-5-16/h4-11,13H,2-3,12,14H2,1H3/b11-7+
InChIKeySLJMOTSCMLZQOW-YRNVUSSQSA-N
MW442.31 g/mol
LogP4.54
Rot. Bonds7

About butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 73212376) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID73212376
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Namebutyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1
InChIInChI=1S/C22H20BrNO4/c1-2-3-12-28-20(25)11-7-15-6-10-19-18(13-15)21(26)22(27)24(19)14-16-4-8-17(23)9-5-16/h4-11,13H,2-3,12,14H2,1H3/b11-7+
InChIKeySLJMOTSCMLZQOW-YRNVUSSQSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212377
methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 90645764
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4275201
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 9191121
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 73212376) is butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1.
What is the InChIKey of butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is SLJMOTSCMLZQOW-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-2-3-12-28-20(25)11-7-15-6-10-19-18(13-15)21(26)22(27)24(19)14-16-4-8-17(23)9-5-16/h4-11,13H,2-3,12,14H2,1H3/b11-7+.
What are the key properties of butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 442.31 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).