6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid

C50H55NO11 — CID 143959615

IUPAC6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)CC3CC(=O)N(C)C3=O)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H31NO6.C22H24O5/c1-3-27(32)35-17-7-5-4-6-16-34-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(30)18-23-19-26(31)29(2)28(23)33;1-2-21(23)27-16-6-4-3-5-15-26-20-13-11-18(12-14-20)17-7-9-19(10-8-17)22(24)25/h3,8-15,23H,1,4-7,16-19H2,2H3;2,7-14H,1,3-6,15-16H2,(H,24,25)
InChIKeyWUQNCJBRSWTEJP-UHFFFAOYSA-N
MW845.99 g/mol
LogP9.32
Rot. Bonds24

About 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid

6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid (PubChem CID 143959615) has the molecular formula C50H55NO11 and a molecular weight of 845.99 g/mol. Its IUPAC name is 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid
PubChem CID143959615
Molecular FormulaC50H55NO11
Molecular Weight845.99 g/mol
Exact Mass845.38
IUPAC Name6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)CC3CC(=O)N(C)C3=O)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H31NO6.C22H24O5/c1-3-27(32)35-17-7-5-4-6-16-34-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(30)18-23-19-26(31)29(2)28(23)33;1-2-21(23)27-16-6-4-3-5-15-26-20-13-11-18(12-14-20)17-7-9-19(10-8-17)22(24)25/h3,8-15,23H,1,4-7,16-19H2,2H3;2,7-14H,1,3-6,15-16H2,(H,24,25)
InChIKeyWUQNCJBRSWTEJP-UHFFFAOYSA-N
XLogP9.32
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.99
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 10503860
4''-(3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenethoxy)biphenyl-4-carboxylic acid
CID 52945653
4-[[4-[2-(1,3-Dioxoisoindol-2-yl)ethyl]phenoxy]methyl]benzoic acid
CID 9978392
4''-(2-(4-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)ethyl)biphenyl-4-carboxylic acid
CID 52948088
4-[4-[[4-[4-(Dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
CID 52949336
4-[[3-Carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 72714920
1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[(E)-3-(4-hexylphenyl)prop-2-enoyl]oxyphenyl]-2-[1-[2-[4-[(E)-3-(4-hexylphenyl)prop-2-enoyl]oxyphenyl]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]pentanedioate
CID 20591045
4-[(4E)-3-[2-(4-Carboxyphenyl)ethyl]-5-{5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl}-pent-4-en-1-yl]benzoic acid
CID 25028701
4-[(4E)-3-(4-Carboxybenzyl)-5-{5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl}pent-4-en-1-yl]benzoic acid
CID 25028934
4-[3-[(4-Carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 68477818
4-[3-[2-(4-Carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 68486122

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid?
The IUPAC name of 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid (CID 143959615) is 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid.
What is the SMILES notation for 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid?
The canonical SMILES for 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)CC3CC(=O)N(C)C3=O)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid?
The InChIKey is WUQNCJBRSWTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6.C22H24O5/c1-3-27(32)35-17-7-5-4-6-16-34-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(30)18-23-19-26(31)29(2)28(23)33;1-2-21(23)27-16-6-4-3-5-15-26-20-13-11-18(12-14-20)17-7-9-19(10-8-17)22(24)25/h3,8-15,23H,1,4-7,16-19H2,2H3;2,7-14H,1,3-6,15-16H2,(H,24,25).
What are the key properties of 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid?
6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid has a molecular weight of 845.99 g/mol, XLogP of 9.32, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)acetyl]phenyl]phenoxy]hexyl prop-2-enoate;4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoic acid is sourced from PubChem (CID 143959615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).