(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate

C30H41NO4 — CID 163697010

IUPAC(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate
SMILESCC(C)NC(=O)C(CC(C)(C)C)C(C)(C)CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41NO4/c1-20(2)31-27(33)25(19-29(4,5)6)30(7,8)18-21(3)28(34)35-24-16-14-23(15-17-24)26(32)22-12-10-9-11-13-22/h9-17,20-21,25H,18-19H2,1-8H3,(H,31,33)
InChIKeyJXTZLOHNURUHLU-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.45
Rot. Bonds10

About (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate

(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate (PubChem CID 163697010) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate
PubChem CID163697010
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate
SMILESCC(C)NC(=O)C(CC(C)(C)C)C(C)(C)CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41NO4/c1-20(2)31-27(33)25(19-29(4,5)6)30(7,8)18-21(3)28(34)35-24-16-14-23(15-17-24)26(32)22-12-10-9-11-13-22/h9-17,20-21,25H,18-19H2,1-8H3,(H,31,33)
InChIKeyJXTZLOHNURUHLU-UHFFFAOYSA-N
XLogP6.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-benzoylphenoxy)-N-propan-2-ylpropanamide
CID 40747363
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
CID 11022873
2-(4-benzoylphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 75435846
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
N-(1-amino-2-methylpropan-2-yl)-2-(4-benzoylphenoxy)acetamide
CID 119522817
1-(4-benzoylphenoxy)-3-(propan-2-ylamino)propan-2-one
CID 20507347
(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
CID 43910968
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate?
The IUPAC name of (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate (CID 163697010) is (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate.
What is the SMILES notation for (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate?
The canonical SMILES for (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate is CC(C)NC(=O)C(CC(C)(C)C)C(C)(C)CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate?
The InChIKey is JXTZLOHNURUHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-20(2)31-27(33)25(19-29(4,5)6)30(7,8)18-21(3)28(34)35-24-16-14-23(15-17-24)26(32)22-12-10-9-11-13-22/h9-17,20-21,25H,18-19H2,1-8H3,(H,31,33).
What are the key properties of (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate?
(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate has a molecular weight of 479.66 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate is sourced from PubChem (CID 163697010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).