[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate

C25H31NO4 — CID 88988930

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C25H31NO4/c1-4-24(27)29-17-7-5-6-8-25(28)30-19-21-11-15-23(16-12-21)22-13-9-20(10-14-22)18-26(2)3/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyOEJDKCWXCNTGOW-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.75
Rot. Bonds12

About [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate

[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate (PubChem CID 88988930) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate
PubChem CID88988930
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C25H31NO4/c1-4-24(27)29-17-7-5-6-8-25(28)30-19-21-11-15-23(16-12-21)22-13-9-20(10-14-22)18-26(2)3/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyOEJDKCWXCNTGOW-UHFFFAOYSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
CID 70808950
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate (CID 88988930) is [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate?
The InChIKey is OEJDKCWXCNTGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-24(27)29-17-7-5-6-8-25(28)30-19-21-11-15-23(16-12-21)22-13-9-20(10-14-22)18-26(2)3/h4,9-16H,1,5-8,17-19H2,2-3H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate?
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate has a molecular weight of 409.53 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 88988930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).