ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate

C23H22O4 — CID 91896884

IUPACethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
SMILESCCCc1ccc(CC2=C(C(=O)OCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyNHIDBSJWSDETCX-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.12
Rot. Bonds6

About ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate

ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate (PubChem CID 91896884) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
PubChem CID91896884
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Nameethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
SMILESCCCc1ccc(CC2=C(C(=O)OCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyNHIDBSJWSDETCX-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate (CID 91896884) is ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate is CCCc1ccc(CC2=C(C(=O)OCC)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate?
The InChIKey is NHIDBSJWSDETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-13H,3-4,7,14H2,1-2H3.
What are the key properties of ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate?
ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 91896884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).