(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid

C38H34O10S3 — CID 23389959

IUPAC(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(COc1ccc(Sc2ccc(OCC(CSc3ccccc3)OC(=O)/C=C/C(=O)O)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C38H34O10S3/c39-35(40)19-21-37(43)47-29(25-49-31-7-3-1-4-8-31)23-45-27-11-15-33(16-12-27)51-34-17-13-28(14-18-34)46-24-30(48-38(44)22-20-36(41)42)26-50-32-9-5-2-6-10-32/h1-22,29-30H,23-26H2,(H,39,40)(H,41,42)/b21-19+,22-20+
InChIKeyMJTNZWZLZWTKLR-FLFKKZLDSA-N
MW746.88 g/mol
LogP7.29
Rot. Bonds20

About (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23389959) has the molecular formula C38H34O10S3 and a molecular weight of 746.88 g/mol. Its IUPAC name is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID23389959
Molecular FormulaC38H34O10S3
Molecular Weight746.88 g/mol
Exact Mass746.13
IUPAC Name(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(COc1ccc(Sc2ccc(OCC(CSc3ccccc3)OC(=O)/C=C/C(=O)O)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C38H34O10S3/c39-35(40)19-21-37(43)47-29(25-49-31-7-3-1-4-8-31)23-45-27-11-15-33(16-12-27)51-34-17-13-28(14-18-34)46-24-30(48-38(44)22-20-36(41)42)26-50-32-9-5-2-6-10-32/h1-22,29-30H,23-26H2,(H,39,40)(H,41,42)/b21-19+,22-20+
InChIKeyMJTNZWZLZWTKLR-FLFKKZLDSA-N
XLogP7.29
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914319
(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389930
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 23389637
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
(E)-4-[1-[[5-[[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropyl]sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389966
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914322

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 23389959) is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC(COc1ccc(Sc2ccc(OCC(CSc3ccccc3)OC(=O)/C=C/C(=O)O)cc2)cc1)CSc1ccccc1.
What is the InChIKey of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is MJTNZWZLZWTKLR-FLFKKZLDSA-N. The full InChI is InChI=1S/C38H34O10S3/c39-35(40)19-21-37(43)47-29(25-49-31-7-3-1-4-8-31)23-45-27-11-15-33(16-12-27)51-34-17-13-28(14-18-34)46-24-30(48-38(44)22-20-36(41)42)26-50-32-9-5-2-6-10-32/h1-22,29-30H,23-26H2,(H,39,40)(H,41,42)/b21-19+,22-20+.
What are the key properties of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 746.88 g/mol, XLogP of 7.29, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23389959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).