methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate

C24H27NO5 — CID 143004624

IUPACmethyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc3c(c([N+](=O)[O-])c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H27NO5/c1-14-17(21(26)15-7-9-16(10-8-15)22(27)30-6)13-18-19(20(14)25(28)29)24(4,5)12-11-23(18,2)3/h7-10,13H,11-12H2,1-6H3
InChIKeyQPUWDWDTCHHDPM-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.27
Rot. Bonds4

About methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate

methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate (PubChem CID 143004624) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
PubChem CID143004624
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc3c(c([N+](=O)[O-])c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H27NO5/c1-14-17(21(26)15-7-9-16(10-8-15)22(27)30-6)13-18-19(20(14)25(28)29)24(4,5)12-11-23(18,2)3/h7-10,13H,11-12H2,1-6H3
InChIKeyQPUWDWDTCHHDPM-UHFFFAOYSA-N
XLogP5.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004633
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
CID 118238632
methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate
CID 23001759
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
CID 139709746
1,3-dinitrobenzene;methyl benzoate
CID 174443884
1,2-bis(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)hydrazine
CID 4186256

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate?
The IUPAC name of methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate (CID 143004624) is methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)c2cc3c(c([N+](=O)[O-])c2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate?
The InChIKey is QPUWDWDTCHHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-14-17(21(26)15-7-9-16(10-8-15)22(27)30-6)13-18-19(20(14)25(28)29)24(4,5)12-11-23(18,2)3/h7-10,13H,11-12H2,1-6H3.
What are the key properties of methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate?
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate has a molecular weight of 409.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate is sourced from PubChem (CID 143004624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).