(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate

C34H33NO3 — CID 158955701

IUPAC(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1.Cc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO.C17H16O2/c1-13-3-7-15(8-4-13)9-12-17(19)18-16-10-5-14(2)6-11-16;1-13-3-7-15(8-4-13)9-12-17(18)19-16-10-5-14(2)6-11-16/h3-12H,1-2H3,(H,18,19);3-12H,1-2H3/b2*12-9+
InChIKeyJLZBIICAYJIZLJ-MTTRIGNLSA-N
MW503.64 g/mol
LogP7.88
Rot. Bonds6

About (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate

(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 158955701) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID158955701
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1.Cc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO.C17H16O2/c1-13-3-7-15(8-4-13)9-12-17(19)18-16-10-5-14(2)6-11-16;1-13-3-7-15(8-4-13)9-12-17(18)19-16-10-5-14(2)6-11-16/h3-12H,1-2H3,(H,18,19);3-12H,1-2H3/b2*12-9+
InChIKeyJLZBIICAYJIZLJ-MTTRIGNLSA-N
XLogP7.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
3-(4-methylphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 4952517
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(E)-N-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6235210
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 59668526
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235

Frequently Asked Questions

What is the IUPAC name of (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate (CID 158955701) is (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1.Cc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is JLZBIICAYJIZLJ-MTTRIGNLSA-N. The full InChI is InChI=1S/C17H17NO.C17H16O2/c1-13-3-7-15(8-4-13)9-12-17(19)18-16-10-5-14(2)6-11-16;1-13-3-7-15(8-4-13)9-12-17(18)19-16-10-5-14(2)6-11-16/h3-12H,1-2H3,(H,18,19);3-12H,1-2H3/b2*12-9+.
What are the key properties of (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 503.64 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 158955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).