[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate

C27H27NO4 — CID 19207721

IUPAC[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H27NO4/c1-4-17-31-25-8-6-5-7-21(25)12-16-26(29)32-23-13-10-22(11-14-23)27(30)28-24-15-9-19(2)18-20(24)3/h5-16,18H,4,17H2,1-3H3,(H,28,30)/b16-12+
InChIKeyZBBGYZWLUPTKGC-FOWTUZBSSA-N
MW429.52 g/mol
LogP5.96
Rot. Bonds8

About [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19207721) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19207721
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H27NO4/c1-4-17-31-25-8-6-5-7-21(25)12-16-26(29)32-23-13-10-22(11-14-23)27(30)28-24-15-9-19(2)18-20(24)3/h5-16,18H,4,17H2,1-3H3,(H,28,30)/b16-12+
InChIKeyZBBGYZWLUPTKGC-FOWTUZBSSA-N
XLogP5.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
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-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207692
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
N-(2,4-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2600021
N-(4-benzamido-3-methylphenyl)-4-propoxybenzamide
CID 2288044
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
CID 19181567
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180367

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate (CID 19207721) is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is ZBBGYZWLUPTKGC-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-17-31-25-8-6-5-7-21(25)12-16-26(29)32-23-13-10-22(11-14-23)27(30)28-24-15-9-19(2)18-20(24)3/h5-16,18H,4,17H2,1-3H3,(H,28,30)/b16-12+.
What are the key properties of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate?
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19207721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).