ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal

C30H30O6 — CID 144772034

IUPACethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C=C)cc3)c(OC)c2)cc1.C=CC=O.CC
InChIInChI=1S/C25H20O5.C3H4O.C2H6/c1-4-24(26)29-20-11-6-17(7-12-20)19-10-15-22(23(16-19)28-3)18-8-13-21(14-9-18)30-25(27)5-2;1-2-3-4;1-2/h4-16H,1-2H2,3H3;2-3H,1H2;1-2H3
InChIKeyACFRDMYRTIGROV-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.61
Rot. Bonds8

About ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal

ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal (PubChem CID 144772034) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal.

Molecular Properties

Compound Nameethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
PubChem CID144772034
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Nameethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C=C)cc3)c(OC)c2)cc1.C=CC=O.CC
InChIInChI=1S/C25H20O5.C3H4O.C2H6/c1-4-24(26)29-20-11-6-17(7-12-20)19-10-15-22(23(16-19)28-3)18-8-13-21(14-9-18)30-25(27)5-2;1-2-3-4;1-2/h4-16H,1-2H2,3H3;2-3H,1H2;1-2H3
InChIKeyACFRDMYRTIGROV-UHFFFAOYSA-N
XLogP6.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144736942
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
CID 144736972
[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
CID 144772103
[4-[3-fluoro-4-(4-formyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 129143052
[3-methoxy-4-[6-[2-(4-methoxy-3-prop-2-enoyloxyphenoxy)ethoxy]naphthalen-2-yl]phenyl] prop-2-enoate
CID 144761458
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[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

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The IUPAC name of ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal (CID 144772034) is ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal.
What is the SMILES notation for ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The canonical SMILES for ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal is C=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C=C)cc3)c(OC)c2)cc1.C=CC=O.CC.
What is the InChIKey of ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The InChIKey is ACFRDMYRTIGROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5.C3H4O.C2H6/c1-4-24(26)29-20-11-6-17(7-12-20)19-10-15-22(23(16-19)28-3)18-8-13-21(14-9-18)30-25(27)5-2;1-2-3-4;1-2/h4-16H,1-2H2,3H3;2-3H,1H2;1-2H3.
What are the key properties of ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal has a molecular weight of 486.56 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal is sourced from PubChem (CID 144772034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).