methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate

C24H26O4 — CID 14726493

IUPACmethyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H26O4/c1-23(2)12-13-24(3,4)19-14-17(10-11-18(19)23)21(26)20(25)15-6-8-16(9-7-15)22(27)28-5/h6-11,14H,12-13H2,1-5H3
InChIKeyXFYVPHJTARZSLW-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.89
Rot. Bonds4

About methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate

methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate (PubChem CID 14726493) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
PubChem CID14726493
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namemethyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H26O4/c1-23(2)12-13-24(3,4)19-14-17(10-11-18(19)23)21(26)20(25)15-6-8-16(9-7-15)22(27)28-5/h6-11,14H,12-13H2,1-5H3
InChIKeyXFYVPHJTARZSLW-UHFFFAOYSA-N
XLogP4.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
CID 22641086
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
2-(6-methoxycarbonylnaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 10812545
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
methyl 3-[(4-methoxycarbonylbenzoyl)amino]-4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoate
CID 10649845
prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate
CID 18792290
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate (CID 14726493) is methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate is COC(=O)c1ccc(C(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate?
The InChIKey is XFYVPHJTARZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-23(2)12-13-24(3,4)19-14-17(10-11-18(19)23)21(26)20(25)15-6-8-16(9-7-15)22(27)28-5/h6-11,14H,12-13H2,1-5H3.
What are the key properties of methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate?
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate is sourced from PubChem (CID 14726493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).