ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate

C30H34BrNO4 — CID 46916135

IUPACethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C30H34BrNO4/c1-8-36-30(33)26(22-9-11-25(31)12-10-22)17-32-27(23-13-18(2)28(34-6)19(3)14-23)24-15-20(4)29(35-7)21(5)16-24/h9-17,27,32H,8H2,1-7H3/b26-17+
InChIKeyKWXLKSFXYUZJLK-YZSQISJMSA-N
MW552.51 g/mol
LogP6.98
Rot. Bonds9

About ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate

ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate (PubChem CID 46916135) has the molecular formula C30H34BrNO4 and a molecular weight of 552.51 g/mol. Its IUPAC name is ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate
PubChem CID46916135
Molecular FormulaC30H34BrNO4
Molecular Weight552.51 g/mol
Exact Mass551.17
IUPAC Nameethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C30H34BrNO4/c1-8-36-30(33)26(22-9-11-25(31)12-10-22)17-32-27(23-13-18(2)28(34-6)19(3)14-23)24-15-20(4)29(35-7)21(5)16-24/h9-17,27,32H,8H2,1-7H3/b26-17+
InChIKeyKWXLKSFXYUZJLK-YZSQISJMSA-N
XLogP6.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate (CID 46916135) is ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate is CCOC(=O)/C(=C/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate?
The InChIKey is KWXLKSFXYUZJLK-YZSQISJMSA-N. The full InChI is InChI=1S/C30H34BrNO4/c1-8-36-30(33)26(22-9-11-25(31)12-10-22)17-32-27(23-13-18(2)28(34-6)19(3)14-23)24-15-20(4)29(35-7)21(5)16-24/h9-17,27,32H,8H2,1-7H3/b26-17+.
What are the key properties of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate?
ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate has a molecular weight of 552.51 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46916135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).