4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol

C90H87N3O22 — CID 158905546

IUPAC4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol
SMILESCOc1cc(OC)c(Cc2ccc(O)cc2O)c(OC)c1.COc1ncccc1Cc1ccc(O)cc1O.Oc1ccc(C(O)c2cccnc2)c(O)c1.Oc1ccc(CC2=CCC=C2)c(O)c1.Oc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1.Oc1ccc(Cc2cccnc2)c(O)c1.Oc1ccc(Cc2ccco2)c(O)c1
InChIInChI=1S/C16H18O5.C14H12O4.C13H13NO3.C12H11NO3.C12H11NO2.C12H12O2.C11H10O3/c1-19-12-8-15(20-2)13(16(9-12)21-3)6-10-4-5-11(17)7-14(10)18;15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13;1-17-13-10(3-2-6-14-13)7-9-4-5-11(15)8-12(9)16;14-9-3-4-10(11(15)6-9)12(16)8-2-1-5-13-7-8;14-11-4-3-10(12(15)7-11)6-9-2-1-5-13-8-9;13-11-6-5-10(12(14)8-11)7-9-3-1-2-4-9;12-9-4-3-8(11(13)7-9)6-10-2-1-5-14-10/h4-5,7-9,17-18H,6H2,1-3H3;1-4,6-7,15-16H,5,8H2;2-6,8,15-16H,7H2,1H3;1-7,12,14-16H;1-5,7-8,14-15H,6H2;1,3-6,8,13-14H,2,7H2;1-5,7,12-13H,6H2
InChIKeyJFZOGLVKSGXSBS-UHFFFAOYSA-N
MW1562.68 g/mol
LogP15.69
Rot. Bonds18

About 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol

4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol (PubChem CID 158905546) has the molecular formula C90H87N3O22 and a molecular weight of 1562.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol
PubChem CID158905546
Molecular FormulaC90H87N3O22
Molecular Weight1562.68 g/mol
Exact Mass1561.58
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol
SMILESCOc1cc(OC)c(Cc2ccc(O)cc2O)c(OC)c1.COc1ncccc1Cc1ccc(O)cc1O.Oc1ccc(C(O)c2cccnc2)c(O)c1.Oc1ccc(CC2=CCC=C2)c(O)c1.Oc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1.Oc1ccc(Cc2cccnc2)c(O)c1.Oc1ccc(Cc2ccco2)c(O)c1
InChIInChI=1S/C16H18O5.C14H12O4.C13H13NO3.C12H11NO3.C12H11NO2.C12H12O2.C11H10O3/c1-19-12-8-15(20-2)13(16(9-12)21-3)6-10-4-5-11(17)7-14(10)18;15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13;1-17-13-10(3-2-6-14-13)7-9-4-5-11(15)8-12(9)16;14-9-3-4-10(11(15)6-9)12(16)8-2-1-5-13-7-8;14-11-4-3-10(12(15)7-11)6-9-2-1-5-13-8-9;13-11-6-5-10(12(14)8-11)7-9-3-1-2-4-9;12-9-4-3-8(11(13)7-9)6-10-2-1-5-14-10/h4-5,7-9,17-18H,6H2,1-3H3;1-4,6-7,15-16H,5,8H2;2-6,8,15-16H,7H2,1H3;1-7,12,14-16H;1-5,7-8,14-15H,6H2;1,3-6,8,13-14H,2,7H2;1-5,7,12-13H,6H2
InChIKeyJFZOGLVKSGXSBS-UHFFFAOYSA-N
XLogP15.69
TPSA410.64 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.68
LogP ≤ 515.69
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Analyze 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol (CID 158905546) is 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol is COc1cc(OC)c(Cc2ccc(O)cc2O)c(OC)c1.COc1ncccc1Cc1ccc(O)cc1O.Oc1ccc(C(O)c2cccnc2)c(O)c1.Oc1ccc(CC2=CCC=C2)c(O)c1.Oc1ccc(Cc2ccc3c(c2)OCO3)c(O)c1.Oc1ccc(Cc2cccnc2)c(O)c1.Oc1ccc(Cc2ccco2)c(O)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol?
The InChIKey is JFZOGLVKSGXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5.C14H12O4.C13H13NO3.C12H11NO3.C12H11NO2.C12H12O2.C11H10O3/c1-19-12-8-15(20-2)13(16(9-12)21-3)6-10-4-5-11(17)7-14(10)18;15-11-3-2-10(12(16)7-11)5-9-1-4-13-14(6-9)18-8-17-13;1-17-13-10(3-2-6-14-13)7-9-4-5-11(15)8-12(9)16;14-9-3-4-10(11(15)6-9)12(16)8-2-1-5-13-7-8;14-11-4-3-10(12(15)7-11)6-9-2-1-5-13-8-9;13-11-6-5-10(12(14)8-11)7-9-3-1-2-4-9;12-9-4-3-8(11(13)7-9)6-10-2-1-5-14-10/h4-5,7-9,17-18H,6H2,1-3H3;1-4,6-7,15-16H,5,8H2;2-6,8,15-16H,7H2,1H3;1-7,12,14-16H;1-5,7-8,14-15H,6H2;1,3-6,8,13-14H,2,7H2;1-5,7,12-13H,6H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol?
4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol has a molecular weight of 1562.68 g/mol, XLogP of 15.69, 18 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)benzene-1,3-diol;4-(cyclopenta-1,4-dien-1-ylmethyl)benzene-1,3-diol;4-(furan-2-ylmethyl)benzene-1,3-diol;4-[hydroxy(pyridin-3-yl)methyl]benzene-1,3-diol;4-[(2-methoxy-3-pyridinyl)methyl]benzene-1,3-diol;4-(pyridin-3-ylmethyl)benzene-1,3-diol;4-[(2,4,6-trimethoxyphenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 158905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).