1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one

C31H37NO4 — CID 163096000

IUPAC1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
SMILESCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(N)cc3)c2)c1
InChIInChI=1S/C31H37NO4/c1-2-3-4-5-6-7-28(33)15-10-24-12-17-30(35)31(22-24)36-19-18-25-11-16-29(34)26(21-25)20-23-8-13-27(32)14-9-23/h6-9,11-14,16-17,21-22,34-35H,2-5,10,15,18-20,32H2,1H3
InChIKeyLUTSPOCQOVCLHW-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.53
Rot. Bonds14

About 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one

1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one (PubChem CID 163096000) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one.

Molecular Properties

Compound Name1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
PubChem CID163096000
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
SMILESCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(N)cc3)c2)c1
InChIInChI=1S/C31H37NO4/c1-2-3-4-5-6-7-28(33)15-10-24-12-17-30(35)31(22-24)36-19-18-25-11-16-29(34)26(21-25)20-23-8-13-27(32)14-9-23/h6-9,11-14,16-17,21-22,34-35H,2-5,10,15,18-20,32H2,1H3
InChIKeyLUTSPOCQOVCLHW-UHFFFAOYSA-N
XLogP6.53
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
1-[3-[2-[3-[1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162791796
1-[3-[2-[3-[6-(diaminomethyl)-4-(hydroxymethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162828834
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
CID 162831207
(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162898704
(E,9R)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-9-[(2S)-2-hydroxypropyl]tetradec-4-en-3-one
CID 162808741
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?
The IUPAC name of 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one (CID 163096000) is 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one.
What is the SMILES notation for 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?
The canonical SMILES for 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one is CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(N)cc3)c2)c1.
What is the InChIKey of 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?
The InChIKey is LUTSPOCQOVCLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-2-3-4-5-6-7-28(33)15-10-24-12-17-30(35)31(22-24)36-19-18-25-11-16-29(34)26(21-25)20-23-8-13-27(32)14-9-23/h6-9,11-14,16-17,21-22,34-35H,2-5,10,15,18-20,32H2,1H3.
What are the key properties of 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one has a molecular weight of 487.64 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one is sourced from PubChem (CID 163096000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).