benzyl pyrene-1-carboxylate

C24H16O2 — CID 71374749

IUPACbenzyl pyrene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H16O2/c25-24(26-15-16-5-2-1-3-6-16)21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14H,15H2
InChIKeyZHHWZQLBPQAQQG-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.94
Rot. Bonds3

About benzyl pyrene-1-carboxylate

benzyl pyrene-1-carboxylate (PubChem CID 71374749) has the molecular formula C24H16O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl pyrene-1-carboxylate.

Molecular Properties

Compound Namebenzyl pyrene-1-carboxylate
PubChem CID71374749
Molecular FormulaC24H16O2
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Namebenzyl pyrene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H16O2/c25-24(26-15-16-5-2-1-3-6-16)21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14H,15H2
InChIKeyZHHWZQLBPQAQQG-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381
methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
CID 11090467
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772
pyrene-1-carbonyl bromide
CID 175286492
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(4-hydroxyphenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 163643445
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl 6-(pyren-1-ylmethoxy)hexanoate
CID 15712419
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546

Frequently Asked Questions

What is the IUPAC name of benzyl pyrene-1-carboxylate?
The IUPAC name of benzyl pyrene-1-carboxylate (CID 71374749) is benzyl pyrene-1-carboxylate.
What is the SMILES notation for benzyl pyrene-1-carboxylate?
The canonical SMILES for benzyl pyrene-1-carboxylate is O=C(OCc1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of benzyl pyrene-1-carboxylate?
The InChIKey is ZHHWZQLBPQAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2/c25-24(26-15-16-5-2-1-3-6-16)21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14H,15H2.
What are the key properties of benzyl pyrene-1-carboxylate?
benzyl pyrene-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyrene-1-carboxylate is sourced from PubChem (CID 71374749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).