isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol

C29H27NO3 — CID 174455440

IUPACisoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
SMILESO=C1NC(=O)c2ccccc21.OCCCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H22O.C8H5NO2/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2;1-4H,(H,9,10,11)
InChIKeyNJXAJIXMKYIVSO-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.76
Rot. Bonds3

About isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol

isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol (PubChem CID 174455440) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol.

Molecular Properties

Compound Nameisoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
PubChem CID174455440
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Nameisoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
SMILESO=C1NC(=O)c2ccccc21.OCCCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H22O.C8H5NO2/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2;1-4H,(H,9,10,11)
InChIKeyNJXAJIXMKYIVSO-UHFFFAOYSA-N
XLogP5.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The IUPAC name of isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol (CID 174455440) is isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol.
What is the SMILES notation for isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The canonical SMILES for isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol is O=C1NC(=O)c2ccccc21.OCCCC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The InChIKey is NJXAJIXMKYIVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O.C8H5NO2/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2;1-4H,(H,9,10,11).
What are the key properties of isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol has a molecular weight of 437.54 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol is sourced from PubChem (CID 174455440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).