ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate

C28H29NO6 — CID 88581651

IUPACethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(OC/C(=N\OC)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H29NO6/c1-4-33-28(30)17-13-23-12-16-25(18-27(23)31-2)34-19-21-10-14-24(15-11-21)35-20-26(29-32-3)22-8-6-5-7-9-22/h5-18H,4,19-20H2,1-3H3/b17-13+,29-26+
InChIKeyCEECMRBCXQRUDO-YURWBZQLSA-N
MW475.54 g/mol
LogP5.28
Rot. Bonds12

About ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 88581651) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
PubChem CID88581651
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Nameethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(OC/C(=N\OC)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H29NO6/c1-4-33-28(30)17-13-23-12-16-25(18-27(23)31-2)34-19-21-10-14-24(15-11-21)35-20-26(29-32-3)22-8-6-5-7-9-22/h5-18H,4,19-20H2,1-3H3/b17-13+,29-26+
InChIKeyCEECMRBCXQRUDO-YURWBZQLSA-N
XLogP5.28
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate (CID 88581651) is ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccc(OC/C(=N\OC)c3ccccc3)cc2)cc1OC.
What is the InChIKey of ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is CEECMRBCXQRUDO-YURWBZQLSA-N. The full InChI is InChI=1S/C28H29NO6/c1-4-33-28(30)17-13-23-12-16-25(18-27(23)31-2)34-19-21-10-14-24(15-11-21)35-20-26(29-32-3)22-8-6-5-7-9-22/h5-18H,4,19-20H2,1-3H3/b17-13+,29-26+.
What are the key properties of ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 88581651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).