7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate

C32H21ClO9 — CID 158879898

IUPAC7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIInChI=1S/C17H11ClO5.C15H10O4/c18-8-16(20)23-12-5-6-13-15(7-12)22-9-14(17(13)21)10-1-3-11(19)4-2-10;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,9,19H,8H2;1-8,16-17H
InChIKeyJCXBWMLJHJDPEP-UHFFFAOYSA-N
MW584.96 g/mol
LogP6.18
Rot. Bonds4

About 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate

7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate (PubChem CID 158879898) has the molecular formula C32H21ClO9 and a molecular weight of 584.96 g/mol. Its IUPAC name is 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate.

Molecular Properties

Compound Name7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
PubChem CID158879898
Molecular FormulaC32H21ClO9
Molecular Weight584.96 g/mol
Exact Mass584.09
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIInChI=1S/C17H11ClO5.C15H10O4/c18-8-16(20)23-12-5-6-13-15(7-12)22-9-14(17(13)21)10-1-3-11(19)4-2-10;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,9,19H,8H2;1-8,16-17H
InChIKeyJCXBWMLJHJDPEP-UHFFFAOYSA-N
XLogP6.18
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.96
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
Daidzein 7-Sulfate Potassium Salt
CID 169436996
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate?
The IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate (CID 158879898) is 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate.
What is the SMILES notation for 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate?
The canonical SMILES for 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate is O=C(CCl)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate?
The InChIKey is JCXBWMLJHJDPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5.C15H10O4/c18-8-16(20)23-12-5-6-13-15(7-12)22-9-14(17(13)21)10-1-3-11(19)4-2-10;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,9,19H,8H2;1-8,16-17H.
What are the key properties of 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate?
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate has a molecular weight of 584.96 g/mol, XLogP of 6.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate is sourced from PubChem (CID 158879898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).