methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate

C30H27NO5 — CID 67768058

IUPACmethyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(CO)cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C30H27NO5/c1-35-30(34)26-17-24(21-32)16-25(18-26)29(33)31(19-22-8-4-2-5-9-22)20-23-12-14-28(15-13-23)36-27-10-6-3-7-11-27/h2-18,32H,19-21H2,1H3
InChIKeyYVEGBUFZDVEYNN-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.60
Rot. Bonds9

About methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate

methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate (PubChem CID 67768058) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
PubChem CID67768058
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Namemethyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(CO)cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C30H27NO5/c1-35-30(34)26-17-24(21-32)16-25(18-26)29(33)31(19-22-8-4-2-5-9-22)20-23-12-14-28(15-13-23)36-27-10-6-3-7-11-27/h2-18,32H,19-21H2,1H3
InChIKeyYVEGBUFZDVEYNN-UHFFFAOYSA-N
XLogP5.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
CID 121482237
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
methyl 4-[[ethyl-[4-(2-methylphenoxy)benzoyl]amino]methyl]benzoate
CID 125468730
methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 58120155
methyl 3-[(3-amino-3-oxopropyl)-benzylcarbamoyl]benzoate
CID 28642596
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
CID 67768066
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate?
The IUPAC name of methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate (CID 67768058) is methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate is COC(=O)c1cc(CO)cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate?
The InChIKey is YVEGBUFZDVEYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-35-30(34)26-17-24(21-32)16-25(18-26)29(33)31(19-22-8-4-2-5-9-22)20-23-12-14-28(15-13-23)36-27-10-6-3-7-11-27/h2-18,32H,19-21H2,1H3.
What are the key properties of methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate?
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate has a molecular weight of 481.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 67768058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).