12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate

C39H46O7 — CID 140687000

IUPAC12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)C(=C)C)cc(C(=O)OCCCCCCCCCCCCOc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C39H46O7/c1-29(2)37(40)45-33-26-32(27-34(28-33)46-38(41)30(3)4)39(42)44-25-19-12-10-8-6-5-7-9-11-18-24-43-36-23-17-16-22-35(36)31-20-14-13-15-21-31/h13-17,20-23,26-28H,1,3,5-12,18-19,24-25H2,2,4H3
InChIKeyBOVRQHJFEHFFSI-UHFFFAOYSA-N
MW626.79 g/mol
LogP9.45
Rot. Bonds20

About 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate

12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate (PubChem CID 140687000) has the molecular formula C39H46O7 and a molecular weight of 626.79 g/mol. Its IUPAC name is 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
PubChem CID140687000
Molecular FormulaC39H46O7
Molecular Weight626.79 g/mol
Exact Mass626.32
IUPAC Name12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)C(=C)C)cc(C(=O)OCCCCCCCCCCCCOc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C39H46O7/c1-29(2)37(40)45-33-26-32(27-34(28-33)46-38(41)30(3)4)39(42)44-25-19-12-10-8-6-5-7-9-11-18-24-43-36-23-17-16-22-35(36)31-20-14-13-15-21-31/h13-17,20-23,26-28H,1,3,5-12,18-19,24-25H2,2,4H3
InChIKeyBOVRQHJFEHFFSI-UHFFFAOYSA-N
XLogP9.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

12-(4-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
CID 118346392
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
6-(2-phenylphenoxy)carbonyloxyhexyl 2-methylprop-2-enoate
CID 171768489
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668
hexyl (2-phenylphenyl) carbonate
CID 67180373
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072

Frequently Asked Questions

What is the IUPAC name of 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate (CID 140687000) is 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1cc(OC(=O)C(=C)C)cc(C(=O)OCCCCCCCCCCCCOc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is BOVRQHJFEHFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O7/c1-29(2)37(40)45-33-26-32(27-34(28-33)46-38(41)30(3)4)39(42)44-25-19-12-10-8-6-5-7-9-11-18-24-43-36-23-17-16-22-35(36)31-20-14-13-15-21-31/h13-17,20-23,26-28H,1,3,5-12,18-19,24-25H2,2,4H3.
What are the key properties of 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate?
12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 626.79 g/mol, XLogP of 9.45, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 140687000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).