ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate

C26H27N3O6 — CID 70105157

IUPACethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cc(OC)c(O)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O6/c1-4-35-25(32)20-14-23(34-3)22(30)15-21(20)29-24(31)16(2)17-10-12-19(13-11-17)28-26(33)27-18-8-6-5-7-9-18/h5-16,30H,4H2,1-3H3,(H,29,31)(H2,27,28,33)
InChIKeySZMCPSLAFWHTKJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.96
Rot. Bonds8

About ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate

ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate (PubChem CID 70105157) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
PubChem CID70105157
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Nameethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cc(OC)c(O)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O6/c1-4-35-25(32)20-14-23(34-3)22(30)15-21(20)29-24(31)16(2)17-10-12-19(13-11-17)28-26(33)27-18-8-6-5-7-9-18/h5-16,30H,4H2,1-3H3,(H,29,31)(H2,27,28,33)
InChIKeySZMCPSLAFWHTKJ-UHFFFAOYSA-N
XLogP4.96
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
CID 70107357
1-(5-hydroxy-2,4-dimethoxyphenyl)-3-phenylurea
CID 22099500
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70106978
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
CID 99785580
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpropanamide
CID 97038174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate (CID 70105157) is ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate is CCOC(=O)c1cc(OC)c(O)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The InChIKey is SZMCPSLAFWHTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-4-35-25(32)20-14-23(34-3)22(30)15-21(20)29-24(31)16(2)17-10-12-19(13-11-17)28-26(33)27-18-8-6-5-7-9-18/h5-16,30H,4H2,1-3H3,(H,29,31)(H2,27,28,33).
What are the key properties of ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate has a molecular weight of 477.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate is sourced from PubChem (CID 70105157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).