ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate

C34H35NO5 — CID 123934431

IUPACethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)C(c1ccccc1)c1ccc(OCc2ccc(OC=C(NOC)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H35NO5/c1-4-38-34(36)25(2)33(28-13-9-6-10-14-28)29-17-21-31(22-18-29)39-23-26-15-19-30(20-16-26)40-24-32(35-37-3)27-11-7-5-8-12-27/h5-22,24-25,33,35H,4,23H2,1-3H3
InChIKeyHFMXTCZSXNLANB-UHFFFAOYSA-N
MW537.66 g/mol
LogP7.13
Rot. Bonds13

About ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate

ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate (PubChem CID 123934431) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate
PubChem CID123934431
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Nameethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)C(c1ccccc1)c1ccc(OCc2ccc(OC=C(NOC)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H35NO5/c1-4-38-34(36)25(2)33(28-13-9-6-10-14-28)29-17-21-31(22-18-29)39-23-26-15-19-30(20-16-26)40-24-32(35-37-3)27-11-7-5-8-12-27/h5-22,24-25,33,35H,4,23H2,1-3H3
InChIKeyHFMXTCZSXNLANB-UHFFFAOYSA-N
XLogP7.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate
CID 123693725
[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]methanol
CID 123713714
4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]benzaldehyde
CID 123442241
methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 123154378
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 123472115
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
CID 67374003
ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
CID 91930691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate (CID 123934431) is ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)C(c1ccccc1)c1ccc(OCc2ccc(OC=C(NOC)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate?
The InChIKey is HFMXTCZSXNLANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-4-38-34(36)25(2)33(28-13-9-6-10-14-28)29-17-21-31(22-18-29)39-23-26-15-19-30(20-16-26)40-24-32(35-37-3)27-11-7-5-8-12-27/h5-22,24-25,33,35H,4,23H2,1-3H3.
What are the key properties of ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate?
ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate has a molecular weight of 537.66 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 123934431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).