3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid

C26H33NO4 — CID 54370049

IUPAC3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESC=CC(C)(C)C(CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C26H33NO4/c1-4-26(2,3)23(18-28)27-25(31)22(17-24(29)30)12-8-9-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h4-7,10-11,13-16,22-23,28H,1,8-9,12,17-18H2,2-3H3,(H,27,31)(H,29,30)
InChIKeyUSNSRBLCMTZOAN-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.46
Rot. Bonds12

About 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid

3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid (PubChem CID 54370049) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid
PubChem CID54370049
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESC=CC(C)(C)C(CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C26H33NO4/c1-4-26(2,3)23(18-28)27-25(31)22(17-24(29)30)12-8-9-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h4-7,10-11,13-16,22-23,28H,1,8-9,12,17-18H2,2-3H3,(H,27,31)(H,29,30)
InChIKeyUSNSRBLCMTZOAN-UHFFFAOYSA-N
XLogP4.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The IUPAC name of 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid (CID 54370049) is 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The canonical SMILES for 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid is C=CC(C)(C)C(CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O.
What is the InChIKey of 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The InChIKey is USNSRBLCMTZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-26(2,3)23(18-28)27-25(31)22(17-24(29)30)12-8-9-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h4-7,10-11,13-16,22-23,28H,1,8-9,12,17-18H2,2-3H3,(H,27,31)(H,29,30).
What are the key properties of 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid has a molecular weight of 423.55 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3,3-dimethylpent-4-en-2-yl)carbamoyl]-6-(4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 54370049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).