ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate

C27H28N2O4 — CID 137288420

IUPACethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate
SMILESCCOC(=O)CC[C@H](/N=C/c1ccccc1O)[C@@H](/N=C/c1ccccc1O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-33-26(32)17-16-23(28-18-21-12-6-8-14-24(21)30)27(20-10-4-3-5-11-20)29-19-22-13-7-9-15-25(22)31/h3-15,18-19,23,27,30-31H,2,16-17H2,1H3/b28-18+,29-19+/t23-,27-/m0/s1
InChIKeyJAYUNMXHBXAMIF-NJGJWALLSA-N
MW444.53 g/mol
LogP5.09
Rot. Bonds10

About ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate

ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate (PubChem CID 137288420) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate
PubChem CID137288420
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nameethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate
SMILESCCOC(=O)CC[C@H](/N=C/c1ccccc1O)[C@@H](/N=C/c1ccccc1O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-33-26(32)17-16-23(28-18-21-12-6-8-14-24(21)30)27(20-10-4-3-5-11-20)29-19-22-13-7-9-15-25(22)31/h3-15,18-19,23,27,30-31H,2,16-17H2,1H3/b28-18+,29-19+/t23-,27-/m0/s1
InChIKeyJAYUNMXHBXAMIF-NJGJWALLSA-N
XLogP5.09
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate
CID 10525132
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
CID 136866110
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
2-[[(1S,2R)-1,2-bis(4-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol;cobalt
CID 135514483
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
ethyl 2-[2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]acetate
CID 139087208

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate?
The IUPAC name of ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate (CID 137288420) is ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate.
What is the SMILES notation for ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate?
The canonical SMILES for ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate is CCOC(=O)CC[C@H](/N=C/c1ccccc1O)[C@@H](/N=C/c1ccccc1O)c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate?
The InChIKey is JAYUNMXHBXAMIF-NJGJWALLSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-2-33-26(32)17-16-23(28-18-21-12-6-8-14-24(21)30)27(20-10-4-3-5-11-20)29-19-22-13-7-9-15-25(22)31/h3-15,18-19,23,27,30-31H,2,16-17H2,1H3/b28-18+,29-19+/t23-,27-/m0/s1.
What are the key properties of ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate?
ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate has a molecular weight of 444.53 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate is sourced from PubChem (CID 137288420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).