[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate

C28H30BrNO7S — CID 143252127

IUPAC[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)/C=C/CO)CCC(C)(COc1ccc(/C=C(\SC=O)C(N)=O)cc1Br)O2
InChIInChI=1S/C28H30BrNO7S/c1-16-17(2)26-20(18(3)25(16)36-24(33)6-5-11-31)9-10-28(4,37-26)14-35-22-8-7-19(12-21(22)29)13-23(27(30)34)38-15-32/h5-8,12-13,15,31H,9-11,14H2,1-4H3,(H2,30,34)/b6-5+,23-13-
InChIKeyJAMLVINTGICYHJ-QNIGGNBHSA-N
MW604.52 g/mol
LogP4.74
Rot. Bonds10

About [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate

[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate (PubChem CID 143252127) has the molecular formula C28H30BrNO7S and a molecular weight of 604.52 g/mol. Its IUPAC name is [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate.

Molecular Properties

Compound Name[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate
PubChem CID143252127
Molecular FormulaC28H30BrNO7S
Molecular Weight604.52 g/mol
Exact Mass603.09
IUPAC Name[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)/C=C/CO)CCC(C)(COc1ccc(/C=C(\SC=O)C(N)=O)cc1Br)O2
InChIInChI=1S/C28H30BrNO7S/c1-16-17(2)26-20(18(3)25(16)36-24(33)6-5-11-31)9-10-28(4,37-26)14-35-22-8-7-19(12-21(22)29)13-23(27(30)34)38-15-32/h5-8,12-13,15,31H,9-11,14H2,1-4H3,(H2,30,34)/b6-5+,23-13-
InChIKeyJAMLVINTGICYHJ-QNIGGNBHSA-N
XLogP4.74
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate with MolForge

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Related Compounds

3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde
CID 45378937
4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CID 73003154
5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 91448092
6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile
CID 87348287
S-[(Z)-3-oxo-1-[3-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]prop-1-en-2-yl] carbamothioate
CID 89068393
(5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11504165
5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72984506
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881947
[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate
CID 54056927
2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid
CID 18658818
(Z)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]-2-nitrososulfanylprop-2-enal;2-methylbut-2-ene
CID 143252098

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate?
The IUPAC name of [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate (CID 143252127) is [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate.
What is the SMILES notation for [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate?
The canonical SMILES for [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate is Cc1c(C)c2c(c(C)c1OC(=O)/C=C/CO)CCC(C)(COc1ccc(/C=C(\SC=O)C(N)=O)cc1Br)O2.
What is the InChIKey of [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate?
The InChIKey is JAMLVINTGICYHJ-QNIGGNBHSA-N. The full InChI is InChI=1S/C28H30BrNO7S/c1-16-17(2)26-20(18(3)25(16)36-24(33)6-5-11-31)9-10-28(4,37-26)14-35-22-8-7-19(12-21(22)29)13-23(27(30)34)38-15-32/h5-8,12-13,15,31H,9-11,14H2,1-4H3,(H2,30,34)/b6-5+,23-13-.
What are the key properties of [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate?
[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate has a molecular weight of 604.52 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate is sourced from PubChem (CID 143252127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).