1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate

C23H22O4 — CID 88671638

IUPAC1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OC(CO)CO
InChIInChI=1S/C23H22O4/c24-13-19(14-25)27-21(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-20(15)23(18)22(16)17/h1,4-5,7-12,19,24-25H,2-3,6,13-14H2
InChIKeyALZUNWJPVREGME-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.80
Rot. Bonds7

About 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate

1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate (PubChem CID 88671638) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate
PubChem CID88671638
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OC(CO)CO
InChIInChI=1S/C23H22O4/c24-13-19(14-25)27-21(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-20(15)23(18)22(16)17/h1,4-5,7-12,19,24-25H,2-3,6,13-14H2
InChIKeyALZUNWJPVREGME-UHFFFAOYSA-N
XLogP3.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate (CID 88671638) is 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate?
The InChIKey is ALZUNWJPVREGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c24-13-19(14-25)27-21(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-20(15)23(18)22(16)17/h1,4-5,7-12,19,24-25H,2-3,6,13-14H2.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate?
1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate has a molecular weight of 362.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-pyren-1-ylbutanoate is sourced from PubChem (CID 88671638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).