[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate

C43H52N2O7 — CID 130210156

IUPAC[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)Cc3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H52N2O7/c1-6-7-8-9-10-27-50-38-25-17-35(18-26-38)42(48)51-39-23-15-34(16-24-39)30-45(31-41(47)52-43(2,3)4)29-33-11-19-36(20-12-33)44-40(46)28-32-13-21-37(49-5)22-14-32/h11-26H,6-10,27-31H2,1-5H3,(H,44,46)
InChIKeyJSFVRYVUIXBQFF-UHFFFAOYSA-N
MW708.90 g/mol
LogP8.79
Rot. Bonds19

About [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate

[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate (PubChem CID 130210156) has the molecular formula C43H52N2O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
PubChem CID130210156
Molecular FormulaC43H52N2O7
Molecular Weight708.90 g/mol
Exact Mass708.38
IUPAC Name[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)Cc3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H52N2O7/c1-6-7-8-9-10-27-50-38-25-17-35(18-26-38)42(48)51-39-23-15-34(16-24-39)30-45(31-41(47)52-43(2,3)4)29-33-11-19-36(20-12-33)44-40(46)28-32-13-21-37(49-5)22-14-32/h11-26H,6-10,27-31H2,1-5H3,(H,44,46)
InChIKeyJSFVRYVUIXBQFF-UHFFFAOYSA-N
XLogP8.79
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate with MolForge

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Related Compounds

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 157218190
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 159270376
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285168
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate (CID 130210156) is [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)Cc3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The InChIKey is JSFVRYVUIXBQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O7/c1-6-7-8-9-10-27-50-38-25-17-35(18-26-38)42(48)51-39-23-15-34(16-24-39)30-45(31-41(47)52-43(2,3)4)29-33-11-19-36(20-12-33)44-40(46)28-32-13-21-37(49-5)22-14-32/h11-26H,6-10,27-31H2,1-5H3,(H,44,46).
What are the key properties of [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate has a molecular weight of 708.90 g/mol, XLogP of 8.79, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 130210156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).