benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate

C42H40O6 — CID 141151354

IUPACbenzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate
SMILESCCCC(CCCCCC(=O)C(=O)C(=O)C(=O)C(=O)OCc1ccccc1)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C42H40O6/c1-2-13-29(14-5-4-8-21-38(43)39(44)40(45)41(46)42(47)48-28-31-15-6-3-7-16-31)26-30-22-24-32(25-23-30)37-27-33-17-9-10-18-34(33)35-19-11-12-20-36(35)37/h3,6-7,9-12,15-20,22-25,27,29H,2,4-5,8,13-14,21,26,28H2,1H3
InChIKeyRIVZRKQFLDMQAC-UHFFFAOYSA-N
MW640.78 g/mol
LogP8.59
Rot. Bonds17

About benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate

benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate (PubChem CID 141151354) has the molecular formula C42H40O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate.

Molecular Properties

Compound Namebenzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate
PubChem CID141151354
Molecular FormulaC42H40O6
Molecular Weight640.78 g/mol
Exact Mass640.28
IUPAC Namebenzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate
SMILESCCCC(CCCCCC(=O)C(=O)C(=O)C(=O)C(=O)OCc1ccccc1)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C42H40O6/c1-2-13-29(14-5-4-8-21-38(43)39(44)40(45)41(46)42(47)48-28-31-15-6-3-7-16-31)26-30-22-24-32(25-23-30)37-27-33-17-9-10-18-34(33)35-19-11-12-20-36(35)37/h3,6-7,9-12,15-20,22-25,27,29H,2,4-5,8,13-14,21,26,28H2,1H3
InChIKeyRIVZRKQFLDMQAC-UHFFFAOYSA-N
XLogP8.59
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-oxodecanoate
CID 18370296
methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
CID 58560275
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
methyl 6-benzylundecanoate
CID 58960739
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
CID 11983535
benzyl 5-methyl-2-oxohexanoate
CID 18370146

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate?
The IUPAC name of benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate (CID 141151354) is benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate.
What is the SMILES notation for benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate?
The canonical SMILES for benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate is CCCC(CCCCCC(=O)C(=O)C(=O)C(=O)C(=O)OCc1ccccc1)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate?
The InChIKey is RIVZRKQFLDMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O6/c1-2-13-29(14-5-4-8-21-38(43)39(44)40(45)41(46)42(47)48-28-31-15-6-3-7-16-31)26-30-22-24-32(25-23-30)37-27-33-17-9-10-18-34(33)35-19-11-12-20-36(35)37/h3,6-7,9-12,15-20,22-25,27,29H,2,4-5,8,13-14,21,26,28H2,1H3.
What are the key properties of benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate?
benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate has a molecular weight of 640.78 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate is sourced from PubChem (CID 141151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).