methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate

C35H35NO8 — CID 22088372

IUPACmethyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
SMILESCCOC(=O)N(Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1)Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C35H35NO8/c1-4-42-35(39)36(21-27-15-17-29(33(37)40-2)31(19-27)43-23-25-11-7-5-8-12-25)22-28-16-18-30(34(38)41-3)32(20-28)44-24-26-13-9-6-10-14-26/h5-20H,4,21-24H2,1-3H3
InChIKeyRCHLJALKCIYBLW-UHFFFAOYSA-N
MW597.66 g/mol
LogP6.58
Rot. Bonds13

About methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate

methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate (PubChem CID 22088372) has the molecular formula C35H35NO8 and a molecular weight of 597.66 g/mol. Its IUPAC name is methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
PubChem CID22088372
Molecular FormulaC35H35NO8
Molecular Weight597.66 g/mol
Exact Mass597.24
IUPAC Namemethyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
SMILESCCOC(=O)N(Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1)Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C35H35NO8/c1-4-42-35(39)36(21-27-15-17-29(33(37)40-2)31(19-27)43-23-25-11-7-5-8-12-25)22-28-16-18-30(34(38)41-3)32(20-28)44-24-26-13-9-6-10-14-26/h5-20H,4,21-24H2,1-3H3
InChIKeyRCHLJALKCIYBLW-UHFFFAOYSA-N
XLogP6.58
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
CID 171662673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate?
The IUPAC name of methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate (CID 22088372) is methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate is CCOC(=O)N(Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1)Cc1ccc(C(=O)OC)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate?
The InChIKey is RCHLJALKCIYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO8/c1-4-42-35(39)36(21-27-15-17-29(33(37)40-2)31(19-27)43-23-25-11-7-5-8-12-25)22-28-16-18-30(34(38)41-3)32(20-28)44-24-26-13-9-6-10-14-26/h5-20H,4,21-24H2,1-3H3.
What are the key properties of methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate?
methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate has a molecular weight of 597.66 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate is sourced from PubChem (CID 22088372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).