[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate

C27H33NO2 — CID 153439943

IUPAC[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
SMILESCC(/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=N\OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H33NO2/c1-20(28-30-25(29)16-15-21-11-9-8-10-12-21)13-14-22-17-23(26(2,3)4)19-24(18-22)27(5,6)7/h8-19H,1-7H3/b14-13+,16-15+,28-20+
InChIKeyDGHWCKVFQNJGFC-IQTCYFMASA-N
MW403.57 g/mol
LogP6.93
Rot. Bonds5

About [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate

[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate (PubChem CID 153439943) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
PubChem CID153439943
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
SMILESCC(/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=N\OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H33NO2/c1-20(28-30-25(29)16-15-21-11-9-8-10-12-21)13-14-22-17-23(26(2,3)4)19-24(18-22)27(5,6)7/h8-19H,1-7H3/b14-13+,16-15+,28-20+
InChIKeyDGHWCKVFQNJGFC-IQTCYFMASA-N
XLogP6.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
N-methyl-4-phenylbut-3-en-2-imine
CID 15325561
acetyl 3-phenylprop-2-enoate
CID 57206996
trans-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 5406560
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate
CID 135503250
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(E)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531836
(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531835

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate (CID 153439943) is [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate is CC(/C=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=N\OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate?
The InChIKey is DGHWCKVFQNJGFC-IQTCYFMASA-N. The full InChI is InChI=1S/C27H33NO2/c1-20(28-30-25(29)16-15-21-11-9-8-10-12-21)13-14-22-17-23(26(2,3)4)19-24(18-22)27(5,6)7/h8-19H,1-7H3/b14-13+,16-15+,28-20+.
What are the key properties of [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate?
[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate has a molecular weight of 403.57 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 153439943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).