2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid

C34H33NO5 — CID 11578903

IUPAC2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid
SMILESCc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H33NO5/c1-22-13-23(2)16-28(15-22)20-35(32(36)30-7-5-6-8-31(30)33(37)38)19-26-9-11-27(12-10-26)21-40-34(39)29-17-24(3)14-25(4)18-29/h5-18H,19-21H2,1-4H3,(H,37,38)
InChIKeyZGIRNKPCWNSRRD-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.82
Rot. Bonds9

About 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid

2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid (PubChem CID 11578903) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid
PubChem CID11578903
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid
SMILESCc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H33NO5/c1-22-13-23(2)16-28(15-22)20-35(32(36)30-7-5-6-8-31(30)33(37)38)19-26-9-11-27(12-10-26)21-40-34(39)29-17-24(3)14-25(4)18-29/h5-18H,19-21H2,1-4H3,(H,37,38)
InChIKeyZGIRNKPCWNSRRD-UHFFFAOYSA-N
XLogP6.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

benzyl 3,5-dimethylbenzoate
CID 54359872
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
CID 101211856
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
2-methyl-5-[(5-methylpyridine-3-carbonyl)oxymethyl]benzoic acid
CID 129153326
benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
ethyl benzoate;phthalic acid
CID 159584831
N-benzyl-N-[(4-methylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 59800755
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid (CID 11578903) is 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid is Cc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid?
The InChIKey is ZGIRNKPCWNSRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c1-22-13-23(2)16-28(15-22)20-35(32(36)30-7-5-6-8-31(30)33(37)38)19-26-9-11-27(12-10-26)21-40-34(39)29-17-24(3)14-25(4)18-29/h5-18H,19-21H2,1-4H3,(H,37,38).
What are the key properties of 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid?
2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid has a molecular weight of 535.64 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 11578903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).