[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

C29H28O4 — CID 155628437

IUPAC[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CC(C)(C)c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C29H28O4/c1-6-27(30)32-25-15-7-21(8-16-25)19-29(4,5)24-13-9-22(10-14-24)23-11-17-26(18-12-23)33-28(31)20(2)3/h6-18H,1-2,19H2,3-5H3
InChIKeyRTCGMWKGXHXOGU-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.45
Rot. Bonds8

About [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155628437) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID155628437
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CC(C)(C)c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C29H28O4/c1-6-27(30)32-25-15-7-21(8-16-25)19-29(4,5)24-13-9-22(10-14-24)23-11-17-26(18-12-23)33-28(31)20(2)3/h6-18H,1-2,19H2,3-5H3
InChIKeyRTCGMWKGXHXOGU-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[2-methyl-1-[4-(4-prop-2-enoyloxyphenyl)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 155219857
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
ethane;[4-[[4-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] prop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenoxy)propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl] 2-methylprop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenyl)propan-2-yloxy]phenyl] 2-methylprop-2-enoate
CID 161003979
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 155628437) is [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(CC(C)(C)c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is RTCGMWKGXHXOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-6-27(30)32-25-15-7-21(8-16-25)19-29(4,5)24-13-9-22(10-14-24)23-11-17-26(18-12-23)33-28(31)20(2)3/h6-18H,1-2,19H2,3-5H3.
What are the key properties of [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155628437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).