ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate

C32H40O4 — CID 123696763

IUPACethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCC.CC.CC.Cc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H22O4.3C2H6/c1-19-3-7-21(8-4-19)11-17-25(27)29-23-13-15-24(16-14-23)30-26(28)18-12-22-9-5-20(2)6-10-22;3*1-2/h3-18H,1-2H3;3*1-2H3
InChIKeyKFFBKFGOMWYRGL-UHFFFAOYSA-N
MW488.67 g/mol
LogP8.62
Rot. Bonds6

About ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate

ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate (PubChem CID 123696763) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
PubChem CID123696763
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Nameethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCC.CC.CC.Cc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H22O4.3C2H6/c1-19-3-7-21(8-4-19)11-17-25(27)29-23-13-15-24(16-14-23)30-26(28)18-12-22-9-5-20(2)6-10-22;3*1-2/h3-18H,1-2H3;3*1-2H3
InChIKeyKFFBKFGOMWYRGL-UHFFFAOYSA-N
XLogP8.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.62
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-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 158955701
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
(4-methylphenyl) (E)-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 142377095
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate (CID 123696763) is ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate is CC.CC.CC.Cc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KFFBKFGOMWYRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4.3C2H6/c1-19-3-7-21(8-4-19)11-17-25(27)29-23-13-15-24(16-14-23)30-26(28)18-12-22-9-5-20(2)6-10-22;3*1-2/h3-18H,1-2H3;3*1-2H3.
What are the key properties of ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate?
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 488.67 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 123696763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).