chrysen-1-yl (4-methylphenyl) carbonate

C26H18O3 — CID 175198162

IUPACchrysen-1-yl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)Oc2cccc3c2ccc2c4ccccc4ccc32)cc1
InChIInChI=1S/C26H18O3/c1-17-9-12-19(13-10-17)28-26(27)29-25-8-4-7-21-23-14-11-18-5-2-3-6-20(18)22(23)15-16-24(21)25/h2-16H,1H3
InChIKeyNYHPZGUTSGILCZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP7.03
Rot. Bonds2

About chrysen-1-yl (4-methylphenyl) carbonate

chrysen-1-yl (4-methylphenyl) carbonate (PubChem CID 175198162) has the molecular formula C26H18O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is chrysen-1-yl (4-methylphenyl) carbonate.

Molecular Properties

Compound Namechrysen-1-yl (4-methylphenyl) carbonate
PubChem CID175198162
Molecular FormulaC26H18O3
Molecular Weight378.43 g/mol
Exact Mass378.13
IUPAC Namechrysen-1-yl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)Oc2cccc3c2ccc2c4ccccc4ccc32)cc1
InChIInChI=1S/C26H18O3/c1-17-9-12-19(13-10-17)28-26(27)29-25-8-4-7-21-23-14-11-18-5-2-3-6-20(18)22(23)15-16-24(21)25/h2-16H,1H3
InChIKeyNYHPZGUTSGILCZ-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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 chrysen-1-yl (4-methylphenyl) carbonate?
The IUPAC name of chrysen-1-yl (4-methylphenyl) carbonate (CID 175198162) is chrysen-1-yl (4-methylphenyl) carbonate.
What is the SMILES notation for chrysen-1-yl (4-methylphenyl) carbonate?
The canonical SMILES for chrysen-1-yl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)Oc2cccc3c2ccc2c4ccccc4ccc32)cc1.
What is the InChIKey of chrysen-1-yl (4-methylphenyl) carbonate?
The InChIKey is NYHPZGUTSGILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O3/c1-17-9-12-19(13-10-17)28-26(27)29-25-8-4-7-21-23-14-11-18-5-2-3-6-20(18)22(23)15-16-24(21)25/h2-16H,1H3.
What are the key properties of chrysen-1-yl (4-methylphenyl) carbonate?
chrysen-1-yl (4-methylphenyl) carbonate has a molecular weight of 378.43 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chrysen-1-yl (4-methylphenyl) carbonate is sourced from PubChem (CID 175198162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).