dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate

C31H27NO6 — CID 67767744

IUPACdimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)OC)c1
InChIInChI=1S/C31H27NO6/c1-36-30(34)24-15-18-27(28(19-24)31(35)37-2)29(33)32(20-22-9-5-3-6-10-22)21-23-13-16-26(17-14-23)38-25-11-7-4-8-12-25/h3-19H,20-21H2,1-2H3
InChIKeyPJHQKTMJDJOJMN-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.89
Rot. Bonds9

About dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate

dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 67767744) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
PubChem CID67767744
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Namedimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)OC)c1
InChIInChI=1S/C31H27NO6/c1-36-30(34)24-15-18-27(28(19-24)31(35)37-2)29(33)32(20-22-9-5-3-6-10-22)21-23-13-16-26(17-14-23)38-25-11-7-4-8-12-25/h3-19H,20-21H2,1-2H3
InChIKeyPJHQKTMJDJOJMN-UHFFFAOYSA-N
XLogP5.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
CID 67768066
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
CID 121482237
methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
CID 118365840
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
methyl 4-[[ethyl-[4-(2-methylphenoxy)benzoyl]amino]methyl]benzoate
CID 125468730

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate (CID 67767744) is dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is PJHQKTMJDJOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO6/c1-36-30(34)24-15-18-27(28(19-24)31(35)37-2)29(33)32(20-22-9-5-3-6-10-22)21-23-13-16-26(17-14-23)38-25-11-7-4-8-12-25/h3-19H,20-21H2,1-2H3.
What are the key properties of dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate?
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 509.56 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 67767744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).