(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol

C22H17IO3 — CID 137332066

IUPAC(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)[C@H](c2ccc(I)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1
InChIKeyRWKXMXMLZHFKIZ-QFIPXVFZSA-N
MW456.28 g/mol
LogP5.77
Rot. Bonds2

About (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol

(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 137332066) has the molecular formula C22H17IO3 and a molecular weight of 456.28 g/mol. Its IUPAC name is (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol
PubChem CID137332066
Molecular FormulaC22H17IO3
Molecular Weight456.28 g/mol
Exact Mass456.02
IUPAC Name(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)[C@H](c2ccc(I)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1
InChIKeyRWKXMXMLZHFKIZ-QFIPXVFZSA-N
XLogP5.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.28
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Erteberel
CID 10286159
Serba-2
CID 9925763
(2S,3aS,4R,9bR)-4-(4-Hydroxy-phenyl)-2-methyl-1,2,3,3a,4,9b-hexahydro-cyclopenta [c]chromen-8-ol
CID 9948127
Phenol, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-
CID 157700
4-(3-{[2-(4-Ethoxyphenyl)-2-methylpropoxy]methyl}phenoxy)phenol
CID 19972045
L 670630
CID 124255
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-methyl-8-oxatricyclo[7.4.0.0;{2,6}]trideca-1(9),10,12-trien-12-ol
CID 23648464
(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
CID 10171723
(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol
CID 10308501
4-methoxy-2-[(E)-3-phenylprop-2-enyl]phenol
CID 12564793
Isoplagiochin A
CID 11026227
Dihydroisoplagiochin A
CID 44581395

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol (CID 137332066) is (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)[C@H](c2ccc(I)cc2)Oc2ccc(O)cc21.
What is the InChIKey of (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is RWKXMXMLZHFKIZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1.
What are the key properties of (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol?
(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 456.28 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 137332066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).