3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate

C99H84N6O19S4 — CID 158119058

IUPAC3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate
SMILESC.O=C(Oc1ccccc1)c1cccc(CO)c1.O=C(c1ccccc1)c1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.O=C1NC(=O)C(c2cnccc2Sc2ccc(OCc3cccc(C(=O)O)c3)cc2)N1.O=Cc1cnccc1Sc1ccc(OCc2cccc(C(=O)O)c2)cc1.Oc1ccc(Sc2ccncc2C2OCCO2)cc1
InChIInChI=1S/C28H23NO4S.C22H17N3O5S.C20H15NO4S.C14H13NO3S.C14H12O3.CH4/c30-27(21-6-2-1-3-7-21)22-8-4-5-20(17-22)19-33-23-9-11-24(12-10-23)34-26-13-14-29-18-25(26)28-31-15-16-32-28;26-20-19(24-22(29)25-20)17-11-23-9-8-18(17)31-16-6-4-15(5-7-16)30-12-13-2-1-3-14(10-13)21(27)28;22-12-16-11-21-9-8-19(16)26-18-6-4-17(5-7-18)25-13-14-2-1-3-15(10-14)20(23)24;16-10-1-3-11(4-2-10)19-13-5-6-15-9-12(13)14-17-7-8-18-14;15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13;/h1-14,17-18,28H,15-16,19H2;1-11,19H,12H2,(H,27,28)(H2,24,25,26,29);1-12H,13H2,(H,23,24);1-6,9,14,16H,7-8H2;1-9,15H,10H2;1H4
InChIKeyFRJOHJNOHPESBN-UHFFFAOYSA-N
MW1790.05 g/mol
LogP19.82
Rot. Bonds28

About 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate

3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate (PubChem CID 158119058) has the molecular formula C99H84N6O19S4 and a molecular weight of 1790.05 g/mol. Its IUPAC name is 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate
PubChem CID158119058
Molecular FormulaC99H84N6O19S4
Molecular Weight1790.05 g/mol
Exact Mass1788.47
IUPAC Name3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate
SMILESC.O=C(Oc1ccccc1)c1cccc(CO)c1.O=C(c1ccccc1)c1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.O=C1NC(=O)C(c2cnccc2Sc2ccc(OCc3cccc(C(=O)O)c3)cc2)N1.O=Cc1cnccc1Sc1ccc(OCc2cccc(C(=O)O)c2)cc1.Oc1ccc(Sc2ccncc2C2OCCO2)cc1
InChIInChI=1S/C28H23NO4S.C22H17N3O5S.C20H15NO4S.C14H13NO3S.C14H12O3.CH4/c30-27(21-6-2-1-3-7-21)22-8-4-5-20(17-22)19-33-23-9-11-24(12-10-23)34-26-13-14-29-18-25(26)28-31-15-16-32-28;26-20-19(24-22(29)25-20)17-11-23-9-8-18(17)31-16-6-4-15(5-7-16)30-12-13-2-1-3-14(10-13)21(27)28;22-12-16-11-21-9-8-19(16)26-18-6-4-17(5-7-18)25-13-14-2-1-3-15(10-14)20(23)24;16-10-1-3-11(4-2-10)19-13-5-6-15-9-12(13)14-17-7-8-18-14;15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13;/h1-14,17-18,28H,15-16,19H2;1-11,19H,12H2,(H,27,28)(H2,24,25,26,29);1-12H,13H2,(H,23,24);1-6,9,14,16H,7-8H2;1-9,15H,10H2;1H4
InChIKeyFRJOHJNOHPESBN-UHFFFAOYSA-N
XLogP19.82
TPSA349.87 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.05
LogP ≤ 519.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate?
The IUPAC name of 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate (CID 158119058) is 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate.
What is the SMILES notation for 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate?
The canonical SMILES for 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate is C.O=C(Oc1ccccc1)c1cccc(CO)c1.O=C(c1ccccc1)c1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.O=C1NC(=O)C(c2cnccc2Sc2ccc(OCc3cccc(C(=O)O)c3)cc2)N1.O=Cc1cnccc1Sc1ccc(OCc2cccc(C(=O)O)c2)cc1.Oc1ccc(Sc2ccncc2C2OCCO2)cc1.
What is the InChIKey of 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate?
The InChIKey is FRJOHJNOHPESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4S.C22H17N3O5S.C20H15NO4S.C14H13NO3S.C14H12O3.CH4/c30-27(21-6-2-1-3-7-21)22-8-4-5-20(17-22)19-33-23-9-11-24(12-10-23)34-26-13-14-29-18-25(26)28-31-15-16-32-28;26-20-19(24-22(29)25-20)17-11-23-9-8-18(17)31-16-6-4-15(5-7-16)30-12-13-2-1-3-14(10-13)21(27)28;22-12-16-11-21-9-8-19(16)26-18-6-4-17(5-7-18)25-13-14-2-1-3-15(10-14)20(23)24;16-10-1-3-11(4-2-10)19-13-5-6-15-9-12(13)14-17-7-8-18-14;15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13;/h1-14,17-18,28H,15-16,19H2;1-11,19H,12H2,(H,27,28)(H2,24,25,26,29);1-12H,13H2,(H,23,24);1-6,9,14,16H,7-8H2;1-9,15H,10H2;1H4.
What are the key properties of 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate?
3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate has a molecular weight of 1790.05 g/mol, XLogP of 19.82, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2,5-dioxoimidazolidin-4-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoic acid;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]-phenylmethanone;3-[[4-[(3-formyl-4-pyridinyl)sulfanyl]phenoxy]methyl]benzoic acid;methane;phenyl 3-(hydroxymethyl)benzoate is sourced from PubChem (CID 158119058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).