benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

C45H42O14 — CID 159872291

IUPACbenzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESC=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1.CC(C(=O)O)c1ccc(O)cc1.CC(C(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C15H14O5.C15H12O4.C9H10O3.C6H6O2/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19;1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18;1-6(9(11)12)7-2-4-8(10)5-3-7;7-5-2-1-3-6(8)4-5/h2-8,16-19H,1H3;2-8,16-18H,1H2;2-6,10H,1H3,(H,11,12);1-4,7-8H
InChIKeyNSMUERORNSZJKF-UHFFFAOYSA-N
MW806.82 g/mol
LogP7.87
Rot. Bonds8

About benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 159872291) has the molecular formula C45H42O14 and a molecular weight of 806.82 g/mol. Its IUPAC name is benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Namebenzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID159872291
Molecular FormulaC45H42O14
Molecular Weight806.82 g/mol
Exact Mass806.26
IUPAC Namebenzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESC=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1.CC(C(=O)O)c1ccc(O)cc1.CC(C(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C15H14O5.C15H12O4.C9H10O3.C6H6O2/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19;1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18;1-6(9(11)12)7-2-4-8(10)5-3-7;7-5-2-1-3-6(8)4-5/h2-8,16-19H,1H3;2-8,16-18H,1H2;2-6,10H,1H3,(H,11,12);1-4,7-8H
InChIKeyNSMUERORNSZJKF-UHFFFAOYSA-N
XLogP7.87
TPSA273.74 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500806.82
LogP ≤ 57.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The IUPAC name of benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 159872291) is benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The canonical SMILES for benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is C=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1.CC(C(=O)O)c1ccc(O)cc1.CC(C(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The InChIKey is NSMUERORNSZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5.C15H12O4.C9H10O3.C6H6O2/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19;1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18;1-6(9(11)12)7-2-4-8(10)5-3-7;7-5-2-1-3-6(8)4-5/h2-8,16-19H,1H3;2-8,16-18H,1H2;2-6,10H,1H3,(H,11,12);1-4,7-8H.
What are the key properties of benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 806.82 g/mol, XLogP of 7.87, 8 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 159872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).