ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal

C34H42O4 — CID 144736968

IUPACethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(CC)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC)cc3)cc2)cc1.CC.CC
InChIInChI=1S/C26H24O3.C4H6O.2C2H6/c1-4-19(2)26(27)29-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(28-3)16-10-21;1-4(2)3-5;2*1-2/h5-18H,2,4H2,1,3H3;3H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyTVBQTKDFNMCZFH-FWMLTEASSA-N
MW514.71 g/mol
LogP9.22
Rot. Bonds8

About ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal

ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal (PubChem CID 144736968) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal.

Molecular Properties

Compound Nameethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal
PubChem CID144736968
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Nameethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(CC)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC)cc3)cc2)cc1.CC.CC
InChIInChI=1S/C26H24O3.C4H6O.2C2H6/c1-4-19(2)26(27)29-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(28-3)16-10-21;1-4(2)3-5;2*1-2/h5-18H,2,4H2,1,3H3;3H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyTVBQTKDFNMCZFH-FWMLTEASSA-N
XLogP9.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 2-(iodomethyl)prop-2-enoate
CID 144714555
[4-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
CID 142394247
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 123740075
5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate
CID 87706803
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
CID 154625023
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244664

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal?
The IUPAC name of ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal (CID 144736968) is ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal.
What is the SMILES notation for ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal?
The canonical SMILES for ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal is C=C(C)C=O.C=C(CC)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(OC)cc3)cc2)cc1.CC.CC.
What is the InChIKey of ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal?
The InChIKey is TVBQTKDFNMCZFH-FWMLTEASSA-N. The full InChI is InChI=1S/C26H24O3.C4H6O.2C2H6/c1-4-19(2)26(27)29-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(28-3)16-10-21;1-4(2)3-5;2*1-2/h5-18H,2,4H2,1,3H3;3H,1H2,2H3;2*1-2H3/b6-5+;;;.
What are the key properties of ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal?
ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal has a molecular weight of 514.71 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal is sourced from PubChem (CID 144736968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).