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

C31H37NO5 — CID 46914089

IUPACethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C31H37NO5/c1-9-37-28(33)18-27(23-10-12-26(34-6)13-11-23)32-29(24-14-19(2)30(35-7)20(3)15-24)25-16-21(4)31(36-8)22(5)17-25/h10-18,29,32H,9H2,1-8H3/b27-18+
InChIKeyMZWJTHIKZCKKOA-OVVQPSECSA-N
MW503.64 g/mol
LogP6.23
Rot. Bonds10

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

ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 46914089) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID46914089
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Nameethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C31H37NO5/c1-9-37-28(33)18-27(23-10-12-26(34-6)13-11-23)32-29(24-14-19(2)30(35-7)20(3)15-24)25-16-21(4)31(36-8)22(5)17-25/h10-18,29,32H,9H2,1-8H3/b27-18+
InChIKeyMZWJTHIKZCKKOA-OVVQPSECSA-N
XLogP6.23
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate (CID 46914089) is ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C(/NC(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is MZWJTHIKZCKKOA-OVVQPSECSA-N. The full InChI is InChI=1S/C31H37NO5/c1-9-37-28(33)18-27(23-10-12-26(34-6)13-11-23)32-29(24-14-19(2)30(35-7)20(3)15-24)25-16-21(4)31(36-8)22(5)17-25/h10-18,29,32H,9H2,1-8H3/b27-18+.
What are the key properties of ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 503.64 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46914089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).