1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)

C45H48O8 — CID 174899384

IUPAC1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)
SMILESC=C(C(=O)OCC)c1ccc(C)cc1.C=CC(=O)O.C=CC(=O)O.C=Cc1ccc(C=C)cc1.CC(=Cc1ccc(C)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O2.C12H14O2.C10H10.2C3H4O2/c1-13-8-10-15(11-9-13)12-14(2)17(18)19-16-6-4-3-5-7-16;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-9-5-7-10(4-2)8-6-9;2*1-2-3(4)5/h3-12H,1-2H3;5-8H,3-4H2,1-2H3;3-8H,1-2H2;2*2H,1H2,(H,4,5)
InChIKeyAMOGLRLRWFPELI-UHFFFAOYSA-N
MW716.87 g/mol
LogP10.06
Rot. Bonds10

About 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)

1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid) (PubChem CID 174899384) has the molecular formula C45H48O8 and a molecular weight of 716.87 g/mol. Its IUPAC name is 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid).

Molecular Properties

Compound Name1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)
PubChem CID174899384
Molecular FormulaC45H48O8
Molecular Weight716.87 g/mol
Exact Mass716.33
IUPAC Name1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)
SMILESC=C(C(=O)OCC)c1ccc(C)cc1.C=CC(=O)O.C=CC(=O)O.C=Cc1ccc(C=C)cc1.CC(=Cc1ccc(C)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O2.C12H14O2.C10H10.2C3H4O2/c1-13-8-10-15(11-9-13)12-14(2)17(18)19-16-6-4-3-5-7-16;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-9-5-7-10(4-2)8-6-9;2*1-2-3(4)5/h3-12H,1-2H3;5-8H,3-4H2,1-2H3;3-8H,1-2H2;2*2H,1H2,(H,4,5)
InChIKeyAMOGLRLRWFPELI-UHFFFAOYSA-N
XLogP10.06
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 174899385
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 175311006
sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857
benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
CID 160594780
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
methyl 2-(4-ethenylphenyl)prop-2-enoate
CID 175494099
(4-aminophenyl) (E)-3-[4-(4-aminophenyl)phenyl]-2-methylprop-2-enoate
CID 145084883

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)?
The IUPAC name of 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid) (CID 174899384) is 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid).
What is the SMILES notation for 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)?
The canonical SMILES for 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid) is C=C(C(=O)OCC)c1ccc(C)cc1.C=CC(=O)O.C=CC(=O)O.C=Cc1ccc(C=C)cc1.CC(=Cc1ccc(C)cc1)C(=O)Oc1ccccc1.
What is the InChIKey of 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)?
The InChIKey is AMOGLRLRWFPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.C12H14O2.C10H10.2C3H4O2/c1-13-8-10-15(11-9-13)12-14(2)17(18)19-16-6-4-3-5-7-16;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-9-5-7-10(4-2)8-6-9;2*1-2-3(4)5/h3-12H,1-2H3;5-8H,3-4H2,1-2H3;3-8H,1-2H2;2*2H,1H2,(H,4,5).
What are the key properties of 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid)?
1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid) has a molecular weight of 716.87 g/mol, XLogP of 10.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)benzene;ethyl 2-(4-methylphenyl)prop-2-enoate;phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate;bis(prop-2-enoic acid) is sourced from PubChem (CID 174899384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).