ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate

C28H31NO5 — CID 10874221

IUPACethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C28H31NO5/c1-4-22(28(31)33-5-2)16-20-14-15-26(32-3)25(18-20)27(30)29-19-21-10-9-13-24(17-21)34-23-11-7-6-8-12-23/h6-15,17-18,22H,4-5,16,19H2,1-3H3,(H,29,30)
InChIKeyVFNQHEZTQKSKOD-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.55
Rot. Bonds11

About ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 10874221) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID10874221
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Nameethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C28H31NO5/c1-4-22(28(31)33-5-2)16-20-14-15-26(32-3)25(18-20)27(30)29-19-21-10-9-13-24(17-21)34-23-11-7-6-8-12-23/h6-15,17-18,22H,4-5,16,19H2,1-3H3,(H,29,30)
InChIKeyVFNQHEZTQKSKOD-UHFFFAOYSA-N
XLogP5.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid
CID 139985268
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
5-[(2R)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]butyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methoxybenzamide
CID 11520052
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
2-methoxy-N-[(3-methoxyphenyl)methyl]-5-sulfamoylbenzamide
CID 9495729
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate (CID 10874221) is ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is VFNQHEZTQKSKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-22(28(31)33-5-2)16-20-14-15-26(32-3)25(18-20)27(30)29-19-21-10-9-13-24(17-21)34-23-11-7-6-8-12-23/h6-15,17-18,22H,4-5,16,19H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 461.56 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 10874221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).