methyl 4-(1,2-dicyanoperylen-3-yl)butanoate

C27H18N2O2 — CID 155195571

IUPACmethyl 4-(1,2-dicyanoperylen-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C#N)c(C#N)c2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C27H18N2O2/c1-31-24(30)13-5-8-17-18-10-4-11-20-19-9-2-6-16-7-3-12-21(25(16)19)27(26(18)20)23(15-29)22(17)14-28/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyVDELFZKQCXXGJK-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.98
Rot. Bonds4

About methyl 4-(1,2-dicyanoperylen-3-yl)butanoate

methyl 4-(1,2-dicyanoperylen-3-yl)butanoate (PubChem CID 155195571) has the molecular formula C27H18N2O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-(1,2-dicyanoperylen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dicyanoperylen-3-yl)butanoate
PubChem CID155195571
Molecular FormulaC27H18N2O2
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Namemethyl 4-(1,2-dicyanoperylen-3-yl)butanoate
SMILESCOC(=O)CCCc1c(C#N)c(C#N)c2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C27H18N2O2/c1-31-24(30)13-5-8-17-18-10-4-11-20-19-9-2-6-16-7-3-12-21(25(16)19)27(26(18)20)23(15-29)22(17)14-28/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyVDELFZKQCXXGJK-UHFFFAOYSA-N
XLogP5.98
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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5-[(4-methoxyphenyl)methyl]pyrene-4-carbonitrile
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methyl 9-naphthalen-1-yl-8-oxononanoate
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1-O-methyl 4-O-naphthalen-1-yl butanedioate
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methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
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methyl 3-(2-benzofuran-1-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dicyanoperylen-3-yl)butanoate?
The IUPAC name of methyl 4-(1,2-dicyanoperylen-3-yl)butanoate (CID 155195571) is methyl 4-(1,2-dicyanoperylen-3-yl)butanoate.
What is the SMILES notation for methyl 4-(1,2-dicyanoperylen-3-yl)butanoate?
The canonical SMILES for methyl 4-(1,2-dicyanoperylen-3-yl)butanoate is COC(=O)CCCc1c(C#N)c(C#N)c2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of methyl 4-(1,2-dicyanoperylen-3-yl)butanoate?
The InChIKey is VDELFZKQCXXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2/c1-31-24(30)13-5-8-17-18-10-4-11-20-19-9-2-6-16-7-3-12-21(25(16)19)27(26(18)20)23(15-29)22(17)14-28/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of methyl 4-(1,2-dicyanoperylen-3-yl)butanoate?
methyl 4-(1,2-dicyanoperylen-3-yl)butanoate has a molecular weight of 402.45 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dicyanoperylen-3-yl)butanoate is sourced from PubChem (CID 155195571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).