2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone

C34H38N2O7 — CID 54008657

IUPAC2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(OCCn1c(O)c2c(c1O)CCCC2)(OCCn1c(O)c2c(c1O)CCCC2)c1ccccc1
InChIInChI=1S/C34H38N2O7/c37-29(23-11-3-1-4-12-23)34(24-13-5-2-6-14-24,42-21-19-35-30(38)25-15-7-8-16-26(25)31(35)39)43-22-20-36-32(40)27-17-9-10-18-28(27)33(36)41/h1-6,11-14,38-41H,7-10,15-22H2
InChIKeyKQSMHDUEQIBJEU-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.34
Rot. Bonds11

About 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone

2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone (PubChem CID 54008657) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone.

Molecular Properties

Compound Name2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone
PubChem CID54008657
Molecular FormulaC34H38N2O7
Molecular Weight586.69 g/mol
Exact Mass586.27
IUPAC Name2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(OCCn1c(O)c2c(c1O)CCCC2)(OCCn1c(O)c2c(c1O)CCCC2)c1ccccc1
InChIInChI=1S/C34H38N2O7/c37-29(23-11-3-1-4-12-23)34(24-13-5-2-6-14-24,42-21-19-35-30(38)25-15-7-8-16-26(25)31(35)39)43-22-20-36-32(40)27-17-9-10-18-28(27)33(36)41/h1-6,11-14,38-41H,7-10,15-22H2
InChIKeyKQSMHDUEQIBJEU-UHFFFAOYSA-N
XLogP5.34
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone with MolForge

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Related Compounds

2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
CID 21312878
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetic acid
CID 54223909
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365
2-chloro-1,2,2-triphenylethanone
CID 11301235
2,2-bis(2-hydroxy-3-prop-2-enoxypropoxy)-1,2-diphenylethanone
CID 15156922
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
CID 88598506
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067649
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone?
The IUPAC name of 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone (CID 54008657) is 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone.
What is the SMILES notation for 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone?
The canonical SMILES for 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone is O=C(c1ccccc1)C(OCCn1c(O)c2c(c1O)CCCC2)(OCCn1c(O)c2c(c1O)CCCC2)c1ccccc1.
What is the InChIKey of 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone?
The InChIKey is KQSMHDUEQIBJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O7/c37-29(23-11-3-1-4-12-23)34(24-13-5-2-6-14-24,42-21-19-35-30(38)25-15-7-8-16-26(25)31(35)39)43-22-20-36-32(40)27-17-9-10-18-28(27)33(36)41/h1-6,11-14,38-41H,7-10,15-22H2.
What are the key properties of 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone?
2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone has a molecular weight of 586.69 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone is sourced from PubChem (CID 54008657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).