[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate

C32H30O6 — CID 102112166

IUPAC[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(c2cc(C)c(OC(=O)C=C)cc2C)c2cc(C)c(OC(=O)C=C)cc2C)cc1
InChIInChI=1S/C32H30O6/c1-8-29(33)36-24-13-11-23(12-14-24)32(25-15-21(6)27(17-19(25)4)37-30(34)9-2)26-16-22(7)28(18-20(26)5)38-31(35)10-3/h8-18,32H,1-3H2,4-7H3
InChIKeyMCPCINFALLGVLB-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.37
Rot. Bonds9

About [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate

[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate (PubChem CID 102112166) has the molecular formula C32H30O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
PubChem CID102112166
Molecular FormulaC32H30O6
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(c2cc(C)c(OC(=O)C=C)cc2C)c2cc(C)c(OC(=O)C=C)cc2C)cc1
InChIInChI=1S/C32H30O6/c1-8-29(33)36-24-13-11-23(12-14-24)32(25-15-21(6)27(17-19(25)4)37-30(34)9-2)26-16-22(7)28(18-20(26)5)38-31(35)10-3/h8-18,32H,1-3H2,4-7H3
InChIKeyMCPCINFALLGVLB-UHFFFAOYSA-N
XLogP6.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
CID 135225857
1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene
CID 21365402
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
CID 118403033
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
CID 58203279
[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
CID 141494984
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
[3,4-di(propan-2-yl)phenyl] prop-2-enoate
CID 168959354
(2,4-dichloro-3,5-dimethylphenyl) prop-2-enoate
CID 154293711

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate (CID 102112166) is [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(c2cc(C)c(OC(=O)C=C)cc2C)c2cc(C)c(OC(=O)C=C)cc2C)cc1.
What is the InChIKey of [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate?
The InChIKey is MCPCINFALLGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O6/c1-8-29(33)36-24-13-11-23(12-14-24)32(25-15-21(6)27(17-19(25)4)37-30(34)9-2)26-16-22(7)28(18-20(26)5)38-31(35)10-3/h8-18,32H,1-3H2,4-7H3.
What are the key properties of [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate?
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate has a molecular weight of 510.59 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 102112166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).