2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid

C35H31IO12S — CID 176750846

IUPAC2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)O)c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1O
InChIInChI=1S/C35H31IO12S/c36-26-17-19(10-12-28(26)49(42,43)44)45-13-15-47-34(40)31-29-21-5-1-3-7-23(21)30(24-8-4-2-6-22(24)29)32(31)35(41)48-16-14-46-20-9-11-25(33(38)39)27(37)18-20/h1-12,17-18,21,23,29-32,37H,13-16H2,(H,38,39)(H,42,43,44)
InChIKeyCVTVABBOEAQTDI-UHFFFAOYSA-N
MW802.59 g/mol
LogP4.97
Rot. Bonds12

About 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid

2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid (PubChem CID 176750846) has the molecular formula C35H31IO12S and a molecular weight of 802.59 g/mol. Its IUPAC name is 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid
PubChem CID176750846
Molecular FormulaC35H31IO12S
Molecular Weight802.59 g/mol
Exact Mass802.06
IUPAC Name2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)O)c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1O
InChIInChI=1S/C35H31IO12S/c36-26-17-19(10-12-28(26)49(42,43)44)45-13-15-47-34(40)31-29-21-5-1-3-7-23(21)30(24-8-4-2-6-22(24)29)32(31)35(41)48-16-14-46-20-9-11-25(33(38)39)27(37)18-20/h1-12,17-18,21,23,29-32,37H,13-16H2,(H,38,39)(H,42,43,44)
InChIKeyCVTVABBOEAQTDI-UHFFFAOYSA-N
XLogP4.97
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid with MolForge

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Related Compounds

4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
CID 176750824
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
4-[2-(4-cyclohexylphenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857059
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid (CID 176750846) is 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid is O=C(O)c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)O)c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1O.
What is the InChIKey of 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid?
The InChIKey is CVTVABBOEAQTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31IO12S/c36-26-17-19(10-12-28(26)49(42,43)44)45-13-15-47-34(40)31-29-21-5-1-3-7-23(21)30(24-8-4-2-6-22(24)29)32(31)35(41)48-16-14-46-20-9-11-25(33(38)39)27(37)18-20/h1-12,17-18,21,23,29-32,37H,13-16H2,(H,38,39)(H,42,43,44).
What are the key properties of 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid?
2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid has a molecular weight of 802.59 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid is sourced from PubChem (CID 176750846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).