(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate

C38H43FO10 — CID 160994368

IUPAC(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2F)cc1
InChIInChI=1S/C22H23FO5.C16H20O5/c1-3-21(24)27-14-6-4-5-13-26-18-10-8-17(9-11-18)22(25)28-20-12-7-16(2)15-19(20)23;1-3-15(17)21-12-6-4-5-11-20-14-9-7-13(8-10-14)16(18)19-2/h3,7-12,15H,1,4-6,13-14H2,2H3;3,7-10H,1,4-6,11-12H2,2H3
InChIKeyTVAYZUIGQGLGER-UHFFFAOYSA-N
MW678.75 g/mol
LogP7.38
Rot. Bonds19

About (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate

(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate (PubChem CID 160994368) has the molecular formula C38H43FO10 and a molecular weight of 678.75 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
PubChem CID160994368
Molecular FormulaC38H43FO10
Molecular Weight678.75 g/mol
Exact Mass678.28
IUPAC Name(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2F)cc1
InChIInChI=1S/C22H23FO5.C16H20O5/c1-3-21(24)27-14-6-4-5-13-26-18-10-8-17(9-11-18)22(25)28-20-12-7-16(2)15-19(20)23;1-3-15(17)21-12-6-4-5-11-20-14-9-7-13(8-10-14)16(18)19-2/h3,7-12,15H,1,4-6,13-14H2,2H3;3,7-10H,1,4-6,11-12H2,2H3
InChIKeyTVAYZUIGQGLGER-UHFFFAOYSA-N
XLogP7.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088
CID 161190577
CID 161190577
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The IUPAC name of (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate (CID 160994368) is (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate.
What is the SMILES notation for (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The canonical SMILES for (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate is C=CC(=O)OCCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2F)cc1.
What is the InChIKey of (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The InChIKey is TVAYZUIGQGLGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO5.C16H20O5/c1-3-21(24)27-14-6-4-5-13-26-18-10-8-17(9-11-18)22(25)28-20-12-7-16(2)15-19(20)23;1-3-15(17)21-12-6-4-5-11-20-14-9-7-13(8-10-14)16(18)19-2/h3,7-12,15H,1,4-6,13-14H2,2H3;3,7-10H,1,4-6,11-12H2,2H3.
What are the key properties of (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate has a molecular weight of 678.75 g/mol, XLogP of 7.38, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate is sourced from PubChem (CID 160994368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).