3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C40H48N3O6- — CID 162972895

IUPAC3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C(CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1
InChIInChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1
InChIKeyBGYZITBIQFTOOZ-UHFFFAOYSA-M
MW666.84 g/mol
LogP5.76
Rot. Bonds19

About 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162972895) has the molecular formula C40H48N3O6- and a molecular weight of 666.84 g/mol. Its IUPAC name is 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

Compound Name3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
PubChem CID162972895
Molecular FormulaC40H48N3O6-
Molecular Weight666.84 g/mol
Exact Mass666.35
IUPAC Name3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C(CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1
InChIInChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1
InChIKeyBGYZITBIQFTOOZ-UHFFFAOYSA-M
XLogP5.76
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate with MolForge

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Related Compounds

(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162808740
(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162827889
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(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
(Z,11S)-1-[3-[2-[3-[(1R)-1-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162872101
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
CID 162868824
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162914009
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The IUPAC name of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162972895) is 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.
What is the SMILES notation for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The canonical SMILES for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C(CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1.
What is the InChIKey of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The InChIKey is BGYZITBIQFTOOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1.
What are the key properties of 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 666.84 g/mol, XLogP of 5.76, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162972895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).