benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate

C34H41NO4 — CID 10973423

IUPACbenzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate
SMILESCCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)OCc3ccccc3)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H41NO4/c1-6-7-8-12-15-25-20-28-29(34(4,5)19-18-33(28,2)3)21-27(25)32(37)39-30-17-16-26(22-35-30)31(36)38-23-24-13-10-9-11-14-24/h9-11,13-14,16-17,20-22H,6-8,12,15,18-19,23H2,1-5H3
InChIKeyKWBFIBGEHXUNAY-UHFFFAOYSA-N
MW527.71 g/mol
LogP8.13
Rot. Bonds10

About benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate

benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate (PubChem CID 10973423) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate
PubChem CID10973423
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Namebenzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate
SMILESCCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)OCc3ccccc3)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H41NO4/c1-6-7-8-12-15-25-20-28-29(34(4,5)19-18-33(28,2)3)21-27(25)32(37)39-30-17-16-26(22-35-30)31(36)38-23-24-13-10-9-11-14-24/h9-11,13-14,16-17,20-22H,6-8,12,15,18-19,23H2,1-5H3
InChIKeyKWBFIBGEHXUNAY-UHFFFAOYSA-N
XLogP8.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate with MolForge

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Related Compounds

6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid
CID 22596189
2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
CID 19824462
benzyl 4-tridecanoyloxybenzoate
CID 22002898
[(E)-4-trimethylsilylbut-2-enyl] 6-[1-[(Z)-hex-1-enyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]oxypyridine-3-carboxylate
CID 67591002
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70456216
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
CID 67808421
benzyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetate
CID 18792286
benzyl 4-acetyloxybenzoate
CID 734064

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate?
The IUPAC name of benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate (CID 10973423) is benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate?
The canonical SMILES for benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate is CCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)OCc3ccccc3)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate?
The InChIKey is KWBFIBGEHXUNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4/c1-6-7-8-12-15-25-20-28-29(34(4,5)19-18-33(28,2)3)21-27(25)32(37)39-30-17-16-26(22-35-30)31(36)38-23-24-13-10-9-11-14-24/h9-11,13-14,16-17,20-22H,6-8,12,15,18-19,23H2,1-5H3.
What are the key properties of benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate?
benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate has a molecular weight of 527.71 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate is sourced from PubChem (CID 10973423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).