2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid

C27H27NO7 — CID 20826195

IUPAC2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid
SMILESCOOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H27NO7/c1-17(2)15-28-25(29)19-9-11-22(24(13-19)27(32)35-33-3)21-12-10-20(14-23(21)26(30)31)34-16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyNXOWPSVUSBZMKE-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.73
Rot. Bonds10

About 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid

2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid (PubChem CID 20826195) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid
PubChem CID20826195
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid
SMILESCOOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H27NO7/c1-17(2)15-28-25(29)19-9-11-22(24(13-19)27(32)35-33-3)21-12-10-20(14-23(21)26(30)31)34-16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyNXOWPSVUSBZMKE-UHFFFAOYSA-N
XLogP4.73
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
N-(2-methylpropyl)-3-(naphthalen-2-yloxymethyl)benzamide
CID 903861
ethane;4-phenylmethoxyphthalic acid
CID 90802135
methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
CID 22626064
N-[(2R)-2-(ethylamino)propyl]-3-phenylmethoxybenzamide
CID 120650597
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
N-[2-(methylamino)propyl]-3-phenylmethoxybenzamide
CID 120833158
3-[(4-chlorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176390
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
N-(4-methyl-2-morpholin-4-ylpentyl)-3-phenylmethoxybenzamide
CID 46540846
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid (CID 20826195) is 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid is COOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid?
The InChIKey is NXOWPSVUSBZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-17(2)15-28-25(29)19-9-11-22(24(13-19)27(32)35-33-3)21-12-10-20(14-23(21)26(30)31)34-16-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid?
2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid has a molecular weight of 477.51 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 20826195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).