ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate

C23H28O4 — CID 11682152

IUPACditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate
SMILESCc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C23H28O4/c1-15-12-13-16(18-11-9-8-10-17(15)18)14-19(20(24)26-22(2,3)4)21(25)27-23(5,6)7/h8-14H,1-7H3
InChIKeyOCIGDCIZQLFBCP-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.22
Rot. Bonds3

About ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate

ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate (PubChem CID 11682152) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate
PubChem CID11682152
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Nameditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate
SMILESCc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C23H28O4/c1-15-12-13-16(18-11-9-8-10-17(15)18)14-19(20(24)26-22(2,3)4)21(25)27-23(5,6)7/h8-14H,1-7H3
InChIKeyOCIGDCIZQLFBCP-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

tert-butyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810198
1-methyl-4-(2-phenylethenyl)naphthalene
CID 4283155
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605230
ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate
CID 24813771
3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione
CID 102508983
tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
CID 72568896
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate?
The IUPAC name of ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate (CID 11682152) is ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate?
The canonical SMILES for ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate is Cc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate?
The InChIKey is OCIGDCIZQLFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15-12-13-16(18-11-9-8-10-17(15)18)14-19(20(24)26-22(2,3)4)21(25)27-23(5,6)7/h8-14H,1-7H3.
What are the key properties of ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate?
ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate has a molecular weight of 368.47 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate is sourced from PubChem (CID 11682152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).