ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate

C30H33NO4 — CID 163746186

IUPACethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(C(=O)C(=C(C)N)C(O)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33NO4/c1-3-35-28(33)20-23-12-14-24(15-13-23)25-16-18-26(19-17-25)30(34)29(21(2)31)27(32)11-7-10-22-8-5-4-6-9-22/h4-6,8-9,12-19,27,32H,3,7,10-11,20,31H2,1-2H3
InChIKeySSPGKXXZVYIJHA-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.26
Rot. Bonds11

About ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate (PubChem CID 163746186) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate
PubChem CID163746186
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Nameethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(C(=O)C(=C(C)N)C(O)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33NO4/c1-3-35-28(33)20-23-12-14-24(15-13-23)25-16-18-26(19-17-25)30(34)29(21(2)31)27(32)11-7-10-22-8-5-4-6-9-22/h4-6,8-9,12-19,27,32H,3,7,10-11,20,31H2,1-2H3
InChIKeySSPGKXXZVYIJHA-UHFFFAOYSA-N
XLogP5.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 67620780
ethyl 2-phenylacetate
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ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
ethyl 2-(4-phenylphenyl)acetate;2-(2-phenylphenyl)acetic acid
CID 70442423
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
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CID 24766229
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate (CID 163746186) is ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(C(=O)C(=C(C)N)C(O)CCCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate?
The InChIKey is SSPGKXXZVYIJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-3-35-28(33)20-23-12-14-24(15-13-23)25-16-18-26(19-17-25)30(34)29(21(2)31)27(32)11-7-10-22-8-5-4-6-9-22/h4-6,8-9,12-19,27,32H,3,7,10-11,20,31H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate has a molecular weight of 471.60 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-(1-aminoethylidene)-3-hydroxy-6-phenylhexanoyl]phenyl]phenyl]acetate is sourced from PubChem (CID 163746186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).