methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate

C43H58N2O7 — CID 139880250

IUPACmethyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Nc3ccc(C(=O)OC)cc3)c(C(=O)OC)c2)cc1
InChIInChI=1S/C43H58N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-52-37-27-22-33(23-28-37)40(46)32-41(47)45-36-26-29-39(38(31-36)43(49)51-3)44-35-24-20-34(21-25-35)42(48)50-2/h20-29,31,44H,4-19,30,32H2,1-3H3,(H,45,47)
InChIKeyBFEWRLZMRYMQSY-UHFFFAOYSA-N
MW714.94 g/mol
LogP10.86
Rot. Bonds26

About methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate

methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate (PubChem CID 139880250) has the molecular formula C43H58N2O7 and a molecular weight of 714.94 g/mol. Its IUPAC name is methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate
PubChem CID139880250
Molecular FormulaC43H58N2O7
Molecular Weight714.94 g/mol
Exact Mass714.42
IUPAC Namemethyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Nc3ccc(C(=O)OC)cc3)c(C(=O)OC)c2)cc1
InChIInChI=1S/C43H58N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-52-37-27-22-33(23-28-37)40(46)32-41(47)45-36-26-29-39(38(31-36)43(49)51-3)44-35-24-20-34(21-25-35)42(48)50-2/h20-29,31,44H,4-19,30,32H2,1-3H3,(H,45,47)
InChIKeyBFEWRLZMRYMQSY-UHFFFAOYSA-N
XLogP10.86
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate
CID 139925524
3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid
CID 3014843
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
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methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
methyl 4-dec-4-enoxybenzoate
CID 54171291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate (CID 139880250) is methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Nc3ccc(C(=O)OC)cc3)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is BFEWRLZMRYMQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-52-37-27-22-33(23-28-37)40(46)32-41(47)45-36-26-29-39(38(31-36)43(49)51-3)44-35-24-20-34(21-25-35)42(48)50-2/h20-29,31,44H,4-19,30,32H2,1-3H3,(H,45,47).
What are the key properties of methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate?
methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 714.94 g/mol, XLogP of 10.86, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 139880250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).