ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate

C29H33NO5 — CID 102178394

IUPACethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C29H33NO5/c1-3-34-29(31)19-18-28(35-21-24-12-8-5-9-13-24)27(22-33-20-23-10-6-4-7-11-23)30-25-14-16-26(32-2)17-15-25/h4-19,27-28,30H,3,20-22H2,1-2H3/b19-18+/t27-,28-/m1/s1
InChIKeyBHBOZLUXPTYAIY-TXHQWTHFSA-N
MW475.59 g/mol
LogP5.40
Rot. Bonds14

About ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate

ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate (PubChem CID 102178394) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
PubChem CID102178394
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Nameethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C29H33NO5/c1-3-34-29(31)19-18-28(35-21-24-12-8-5-9-13-24)27(22-33-20-23-10-6-4-7-11-23)30-25-14-16-26(32-2)17-15-25/h4-19,27-28,30H,3,20-22H2,1-2H3/b19-18+/t27-,28-/m1/s1
InChIKeyBHBOZLUXPTYAIY-TXHQWTHFSA-N
XLogP5.40
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
CID 11677658
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
CID 102385284
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
CID 87287062
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate (CID 102178394) is ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate is CCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate?
The InChIKey is BHBOZLUXPTYAIY-TXHQWTHFSA-N. The full InChI is InChI=1S/C29H33NO5/c1-3-34-29(31)19-18-28(35-21-24-12-8-5-9-13-24)27(22-33-20-23-10-6-4-7-11-23)30-25-14-16-26(32-2)17-15-25/h4-19,27-28,30H,3,20-22H2,1-2H3/b19-18+/t27-,28-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate?
ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate has a molecular weight of 475.59 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate is sourced from PubChem (CID 102178394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).