[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate

C30H31NO4 — CID 123744465

IUPAC[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1ccc(N(c2ccc(OC(=O)C(C)=CC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H31NO4/c1-7-20(3)29(32)34-27-15-11-24(12-16-27)31(26-10-9-22(5)23(6)19-26)25-13-17-28(18-14-25)35-30(33)21(4)8-2/h7-19H,1-6H3
InChIKeyMVDSSOGRQSFDGL-UHFFFAOYSA-N
MW469.58 g/mol
LogP7.52
Rot. Bonds7

About [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate

[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate (PubChem CID 123744465) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate
PubChem CID123744465
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1ccc(N(c2ccc(OC(=O)C(C)=CC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H31NO4/c1-7-20(3)29(32)34-27-15-11-24(12-16-27)31(26-10-9-22(5)23(6)19-26)25-13-17-28(18-14-25)35-30(33)21(4)8-2/h7-19H,1-6H3
InChIKeyMVDSSOGRQSFDGL-UHFFFAOYSA-N
XLogP7.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate?
The IUPAC name of [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate (CID 123744465) is [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate?
The canonical SMILES for [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1ccc(N(c2ccc(OC(=O)C(C)=CC)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate?
The InChIKey is MVDSSOGRQSFDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-7-20(3)29(32)34-27-15-11-24(12-16-27)31(26-10-9-22(5)23(6)19-26)25-13-17-28(18-14-25)35-30(33)21(4)8-2/h7-19H,1-6H3.
What are the key properties of [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate?
[4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate has a molecular weight of 469.58 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(3,4-dimethylphenyl)-4-(2-methylbut-2-enoyloxy)anilino]phenyl] 2-methylbut-2-enoate is sourced from PubChem (CID 123744465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).