4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate

C37H38O11 — CID 148970419

IUPAC4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(OCCCCOC(=O)C(=C)CO)cc3)cc2)cc1
InChIInChI=1S/C37H38O11/c1-3-34(39)44-23-5-7-25-46-37(42)48-33-15-13-30(14-16-33)29-11-8-28(9-12-29)10-21-35(40)47-32-19-17-31(18-20-32)43-22-4-6-24-45-36(41)27(2)26-38/h3,8-21,38H,1-2,4-7,22-26H2/b21-10+
InChIKeyPTTGLBQUQVMNGO-UFFVCSGVSA-N
MW658.70 g/mol
LogP6.25
Rot. Bonds19

About 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate

4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 148970419) has the molecular formula C37H38O11 and a molecular weight of 658.70 g/mol. Its IUPAC name is 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID148970419
Molecular FormulaC37H38O11
Molecular Weight658.70 g/mol
Exact Mass658.24
IUPAC Name4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(OCCCCOC(=O)C(=C)CO)cc3)cc2)cc1
InChIInChI=1S/C37H38O11/c1-3-34(39)44-23-5-7-25-46-37(42)48-33-15-13-30(14-16-33)29-11-8-28(9-12-29)10-21-35(40)47-32-19-17-31(18-20-32)43-22-4-6-24-45-36(41)27(2)26-38/h3,8-21,38H,1-2,4-7,22-26H2/b21-10+
InChIKeyPTTGLBQUQVMNGO-UFFVCSGVSA-N
XLogP6.25
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
4-O-cyclohexyl 1-O-[3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenoxy]propyl] 2-methylidenebutanedioate
CID 154624968
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate (CID 148970419) is 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(OCCCCOC(=O)C(=C)CO)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is PTTGLBQUQVMNGO-UFFVCSGVSA-N. The full InChI is InChI=1S/C37H38O11/c1-3-34(39)44-23-5-7-25-46-37(42)48-33-15-13-30(14-16-33)29-11-8-28(9-12-29)10-21-35(40)47-32-19-17-31(18-20-32)43-22-4-6-24-45-36(41)27(2)26-38/h3,8-21,38H,1-2,4-7,22-26H2/b21-10+.
What are the key properties of 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 658.70 g/mol, XLogP of 6.25, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 148970419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).