dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate

C29H24O6 — CID 102483861

IUPACdimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
SMILESCOC(=O)C(CC(C(=O)OC)C(=O)c1ccc2ccccc2c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H24O6/c1-34-28(32)24(26(30)22-13-11-18-7-3-5-9-20(18)15-22)17-25(29(33)35-2)27(31)23-14-12-19-8-4-6-10-21(19)16-23/h3-16,24-25H,17H2,1-2H3
InChIKeyDPESYWGPRYXYJA-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.03
Rot. Bonds8

About dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate

dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate (PubChem CID 102483861) has the molecular formula C29H24O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
PubChem CID102483861
Molecular FormulaC29H24O6
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Namedimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
SMILESCOC(=O)C(CC(C(=O)OC)C(=O)c1ccc2ccccc2c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H24O6/c1-34-28(32)24(26(30)22-13-11-18-7-3-5-9-20(18)15-22)17-25(29(33)35-2)27(31)23-14-12-19-8-4-6-10-21(19)16-23/h3-16,24-25H,17H2,1-2H3
InChIKeyDPESYWGPRYXYJA-UHFFFAOYSA-N
XLogP5.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate
CID 135079001
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
2-amino-3-methoxy-1-naphthalen-2-ylpropan-1-one
CID 116594058
2-hydroxy-3-(methylamino)-1-naphthalen-2-ylpropan-1-one
CID 116826843
(2R)-2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 102464315
2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 116553536
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate?
The IUPAC name of dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate (CID 102483861) is dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate.
What is the SMILES notation for dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate?
The canonical SMILES for dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate is COC(=O)C(CC(C(=O)OC)C(=O)c1ccc2ccccc2c1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate?
The InChIKey is DPESYWGPRYXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6/c1-34-28(32)24(26(30)22-13-11-18-7-3-5-9-20(18)15-22)17-25(29(33)35-2)27(31)23-14-12-19-8-4-6-10-21(19)16-23/h3-16,24-25H,17H2,1-2H3.
What are the key properties of dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate?
dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate has a molecular weight of 468.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate is sourced from PubChem (CID 102483861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).