benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate

C29H33NO5 — CID 175606921

IUPACbenzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate
SMILESCCCCC(CCC)N(C(=O)c1cc(O)c(C(=O)OCc2ccccc2)cc1O)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-5-15-22(12-4-2)30(23-16-10-7-11-17-23)28(33)24-18-27(32)25(19-26(24)31)29(34)35-20-21-13-8-6-9-14-21/h6-11,13-14,16-19,22,31-32H,3-5,12,15,20H2,1-2H3
InChIKeyGACAXNRRBKGFHB-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.46
Rot. Bonds11

About benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate

benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate (PubChem CID 175606921) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate
PubChem CID175606921
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Namebenzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate
SMILESCCCCC(CCC)N(C(=O)c1cc(O)c(C(=O)OCc2ccccc2)cc1O)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-5-15-22(12-4-2)30(23-16-10-7-11-17-23)28(33)24-18-27(32)25(19-26(24)31)29(34)35-20-21-13-8-6-9-14-21/h6-11,13-14,16-19,22,31-32H,3-5,12,15,20H2,1-2H3
InChIKeyGACAXNRRBKGFHB-UHFFFAOYSA-N
XLogP6.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate?
The IUPAC name of benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate (CID 175606921) is benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate?
The canonical SMILES for benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate is CCCCC(CCC)N(C(=O)c1cc(O)c(C(=O)OCc2ccccc2)cc1O)c1ccccc1.
What is the InChIKey of benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate?
The InChIKey is GACAXNRRBKGFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-3-5-15-22(12-4-2)30(23-16-10-7-11-17-23)28(33)24-18-27(32)25(19-26(24)31)29(34)35-20-21-13-8-6-9-14-21/h6-11,13-14,16-19,22,31-32H,3-5,12,15,20H2,1-2H3.
What are the key properties of benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate?
benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate has a molecular weight of 475.59 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dihydroxy-4-[octan-4-yl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 175606921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).