[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal

C33H36O7 — CID 144736972

IUPAC[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2cc(OC)c(-c3ccc(OC)cc3)cc2OC=C(C)C)cc1.C=CC=O.CCC=O
InChIInChI=1S/C27H26O5.C3H6O.C3H4O/c1-6-27(28)32-22-13-9-20(10-14-22)24-15-25(30-5)23(16-26(24)31-17-18(2)3)19-7-11-21(29-4)12-8-19;2*1-2-3-4/h6-17H,1H2,2-5H3;3H,2H2,1H3;2-3H,1H2
InChIKeyPUKWNUGDISPCIN-UHFFFAOYSA-N
MW544.64 g/mol
LogP7.40
Rot. Bonds10

About [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal

[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal (PubChem CID 144736972) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal.

Molecular Properties

Compound Name[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
PubChem CID144736972
Molecular FormulaC33H36O7
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Name[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2cc(OC)c(-c3ccc(OC)cc3)cc2OC=C(C)C)cc1.C=CC=O.CCC=O
InChIInChI=1S/C27H26O5.C3H6O.C3H4O/c1-6-27(28)32-22-13-9-20(10-14-22)24-15-25(30-5)23(16-26(24)31-17-18(2)3)19-7-11-21(29-4)12-8-19;2*1-2-3-4/h6-17H,1H2,2-5H3;3H,2H2,1H3;2-3H,1H2
InChIKeyPUKWNUGDISPCIN-UHFFFAOYSA-N
XLogP7.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144772034
[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
CID 144772103
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-methoxy-2-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 144772005
[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144736942
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal
CID 172594922
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590

Frequently Asked Questions

What is the IUPAC name of [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal?
The IUPAC name of [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal (CID 144736972) is [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal.
What is the SMILES notation for [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal?
The canonical SMILES for [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal is C=CC(=O)Oc1ccc(-c2cc(OC)c(-c3ccc(OC)cc3)cc2OC=C(C)C)cc1.C=CC=O.CCC=O.
What is the InChIKey of [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal?
The InChIKey is PUKWNUGDISPCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5.C3H6O.C3H4O/c1-6-27(28)32-22-13-9-20(10-14-22)24-15-25(30-5)23(16-26(24)31-17-18(2)3)19-7-11-21(29-4)12-8-19;2*1-2-3-4/h6-17H,1H2,2-5H3;3H,2H2,1H3;2-3H,1H2.
What are the key properties of [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal?
[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal has a molecular weight of 544.64 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal is sourced from PubChem (CID 144736972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).