4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid

C53H45O17S4+ — CID 158579161

IUPAC4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
SMILESC=c1s/c(=c2/s/c(=C3\C4=C(OCCO4)C(C)[S+]3Cc3cc(C)ccc3Oc3ccc(CC(=O)c4cc(Oc5ccc(C(=O)O)c(C(=O)CC)c5)ccc4C(=O)O)cc3S(=O)(=O)O)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C53H44O17S4/c1-5-37(54)35-23-31(8-10-33(35)52(56)57)69-32-9-11-34(53(58)59)36(24-32)38(55)21-29-7-13-40(41(22-29)74(60,61)62)70-39-12-6-26(2)20-30(39)25-73-28(4)43-47(68-19-15-64-43)51(73)50-46-45(66-17-18-67-46)49(72-50)48-44-42(27(3)71-48)63-14-16-65-44/h6-13,20,22-24,28H,3,5,14-19,21,25H2,1-2,4H3,(H2-,56,57,58,59,60,61,62)/p+1/b49-48+,51-50+
InChIKeyZOJNWLPKHQFIFJ-NWGLVOSDSA-O
MW1082.19 g/mol
LogP8.19
Rot. Bonds14

About 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid

4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid (PubChem CID 158579161) has the molecular formula C53H45O17S4+ and a molecular weight of 1082.19 g/mol. Its IUPAC name is 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
PubChem CID158579161
Molecular FormulaC53H45O17S4+
Molecular Weight1082.19 g/mol
Exact Mass1081.15
IUPAC Name4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
SMILESC=c1s/c(=c2/s/c(=C3\C4=C(OCCO4)C(C)[S+]3Cc3cc(C)ccc3Oc3ccc(CC(=O)c4cc(Oc5ccc(C(=O)O)c(C(=O)CC)c5)ccc4C(=O)O)cc3S(=O)(=O)O)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C53H44O17S4/c1-5-37(54)35-23-31(8-10-33(35)52(56)57)69-32-9-11-34(53(58)59)36(24-32)38(55)21-29-7-13-40(41(22-29)74(60,61)62)70-39-12-6-26(2)20-30(39)25-73-28(4)43-47(68-19-15-64-43)51(73)50-46-45(66-17-18-67-46)49(72-50)48-44-42(27(3)71-48)63-14-16-65-44/h6-13,20,22-24,28H,3,5,14-19,21,25H2,1-2,4H3,(H2-,56,57,58,59,60,61,62)/p+1/b49-48+,51-50+
InChIKeyZOJNWLPKHQFIFJ-NWGLVOSDSA-O
XLogP8.19
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.19
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid with MolForge

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Related Compounds

5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate
CID 58340341
2-ethyl-4-methylbenzoic acid
CID 19886963
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
2-ethyl-1-(2-ethyl-4-methylphenoxy)-4-methylbenzene
CID 57313101
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
CID 159498505
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
CID 21463738
2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
CID 70897504
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The IUPAC name of 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid (CID 158579161) is 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The canonical SMILES for 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid is C=c1s/c(=c2/s/c(=C3\C4=C(OCCO4)C(C)[S+]3Cc3cc(C)ccc3Oc3ccc(CC(=O)c4cc(Oc5ccc(C(=O)O)c(C(=O)CC)c5)ccc4C(=O)O)cc3S(=O)(=O)O)c3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The InChIKey is ZOJNWLPKHQFIFJ-NWGLVOSDSA-O. The full InChI is InChI=1S/C53H44O17S4/c1-5-37(54)35-23-31(8-10-33(35)52(56)57)69-32-9-11-34(53(58)59)36(24-32)38(55)21-29-7-13-40(41(22-29)74(60,61)62)70-39-12-6-26(2)20-30(39)25-73-28(4)43-47(68-19-15-64-43)51(73)50-46-45(66-17-18-67-46)49(72-50)48-44-42(27(3)71-48)63-14-16-65-44/h6-13,20,22-24,28H,3,5,14-19,21,25H2,1-2,4H3,(H2-,56,57,58,59,60,61,62)/p+1/b49-48+,51-50+.
What are the key properties of 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid has a molecular weight of 1082.19 g/mol, XLogP of 8.19, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid is sourced from PubChem (CID 158579161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).