diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde

C29H26O5 — CID 161000803

IUPACdiethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
SMILESCCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCC.O=Cc1cccc2ccccc12
InChIInChI=1S/C18H18O4.C11H8O/c1-3-21-17(19)16(18(20)22-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h5-12H,3-4H2,1-2H3;1-8H
InChIKeyTVVPFEDDELGAJK-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.00
Rot. Bonds6

About diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde

diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde (PubChem CID 161000803) has the molecular formula C29H26O5 and a molecular weight of 454.52 g/mol. Its IUPAC name is diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Namediethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
PubChem CID161000803
Molecular FormulaC29H26O5
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Namediethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
SMILESCCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCC.O=Cc1cccc2ccccc12
InChIInChI=1S/C18H18O4.C11H8O/c1-3-21-17(19)16(18(20)22-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h5-12H,3-4H2,1-2H3;1-8H
InChIKeyTVVPFEDDELGAJK-UHFFFAOYSA-N
XLogP6.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde?
The IUPAC name of diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde (CID 161000803) is diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde.
What is the SMILES notation for diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde?
The canonical SMILES for diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde is CCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCC.O=Cc1cccc2ccccc12.
What is the InChIKey of diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde?
The InChIKey is TVVPFEDDELGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C11H8O/c1-3-21-17(19)16(18(20)22-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h5-12H,3-4H2,1-2H3;1-8H.
What are the key properties of diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde?
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde has a molecular weight of 454.52 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde is sourced from PubChem (CID 161000803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).