methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate

C32H30N2O6 — CID 67768066

IUPACmethyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1cc(NC(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1C(=O)OC
InChIInChI=1S/C32H30N2O6/c1-38-30(35)20-25-19-26(15-18-29(25)31(36)39-2)33-32(37)34(21-23-9-5-3-6-10-23)22-24-13-16-28(17-14-24)40-27-11-7-4-8-12-27/h3-19H,20-22H2,1-2H3,(H,33,37)
InChIKeyPJLQVAPQCBPZDP-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.22
Rot. Bonds10

About methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate

methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate (PubChem CID 67768066) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
PubChem CID67768066
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Namemethyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1cc(NC(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1C(=O)OC
InChIInChI=1S/C32H30N2O6/c1-38-30(35)20-25-19-26(15-18-29(25)31(36)39-2)33-32(37)34(21-23-9-5-3-6-10-23)22-24-13-16-28(17-14-24)40-27-11-7-4-8-12-27/h3-19H,20-22H2,1-2H3,(H,33,37)
InChIKeyPJLQVAPQCBPZDP-UHFFFAOYSA-N
XLogP6.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
CID 67767877
benzyl(methoxymethyl)carbamic acid
CID 67355531
6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid
CID 67768185
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate?
The IUPAC name of methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate (CID 67768066) is methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate?
The canonical SMILES for methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate is COC(=O)Cc1cc(NC(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1C(=O)OC.
What is the InChIKey of methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate?
The InChIKey is PJLQVAPQCBPZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-38-30(35)20-25-19-26(15-18-29(25)31(36)39-2)33-32(37)34(21-23-9-5-3-6-10-23)22-24-13-16-28(17-14-24)40-27-11-7-4-8-12-27/h3-19H,20-22H2,1-2H3,(H,33,37).
What are the key properties of methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate?
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate has a molecular weight of 538.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 67768066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).