dipropan-2-yl perylene-3,9-dicarboxylate

C28H24O4 — CID 86028819

IUPACdipropan-2-yl perylene-3,9-dicarboxylate
SMILESCC(C)OC(=O)c1ccc2c3cccc4c(C(=O)OC(C)C)ccc(c5cccc1c52)c43
InChIInChI=1S/C28H24O4/c1-15(2)31-27(29)23-13-11-21-18-8-6-10-20-24(28(30)32-16(3)4)14-12-22(26(18)20)17-7-5-9-19(23)25(17)21/h5-16H,1-4H3
InChIKeyVEXOCKYRLHBABN-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.87
Rot. Bonds4

About dipropan-2-yl perylene-3,9-dicarboxylate

dipropan-2-yl perylene-3,9-dicarboxylate (PubChem CID 86028819) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is dipropan-2-yl perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl perylene-3,9-dicarboxylate
PubChem CID86028819
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Namedipropan-2-yl perylene-3,9-dicarboxylate
SMILESCC(C)OC(=O)c1ccc2c3cccc4c(C(=O)OC(C)C)ccc(c5cccc1c52)c43
InChIInChI=1S/C28H24O4/c1-15(2)31-27(29)23-13-11-21-18-8-6-10-20-24(28(30)32-16(3)4)14-12-22(26(18)20)17-7-5-9-19(23)25(17)21/h5-16H,1-4H3
InChIKeyVEXOCKYRLHBABN-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.87
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

(5-propan-2-yloxycarbonylnaphthalen-2-yl)boronic acid
CID 133054597
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
CID 167097145
propan-2-yl 5-methoxyquinoline-8-carboxylate
CID 67977903
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
propan-2-yl 2-amino-2-naphthalen-1-ylacetate
CID 139951095
propan-2-yl anthracene-9-carboxylate
CID 12646743
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
(4-propan-2-yloxycarbonylphenyl)methyl naphthalene-1-carboxylate
CID 925814
bis(4-pentylphenyl) perylene-3,9-dicarboxylate
CID 118488477

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl perylene-3,9-dicarboxylate?
The IUPAC name of dipropan-2-yl perylene-3,9-dicarboxylate (CID 86028819) is dipropan-2-yl perylene-3,9-dicarboxylate.
What is the SMILES notation for dipropan-2-yl perylene-3,9-dicarboxylate?
The canonical SMILES for dipropan-2-yl perylene-3,9-dicarboxylate is CC(C)OC(=O)c1ccc2c3cccc4c(C(=O)OC(C)C)ccc(c5cccc1c52)c43.
What is the InChIKey of dipropan-2-yl perylene-3,9-dicarboxylate?
The InChIKey is VEXOCKYRLHBABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c1-15(2)31-27(29)23-13-11-21-18-8-6-10-20-24(28(30)32-16(3)4)14-12-22(26(18)20)17-7-5-9-19(23)25(17)21/h5-16H,1-4H3.
What are the key properties of dipropan-2-yl perylene-3,9-dicarboxylate?
dipropan-2-yl perylene-3,9-dicarboxylate has a molecular weight of 424.50 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl perylene-3,9-dicarboxylate is sourced from PubChem (CID 86028819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).