methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C29H29NO3 — CID 11123056

IUPACmethyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H29NO3/c1-22(2)29(32)30(27-11-7-10-25(20-27)18-19-28(31)33-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3/b13-12+,19-18+
InChIKeySFCGQQQQOJUVBT-JXNIZTFNSA-N
MW439.56 g/mol
LogP6.23
Rot. Bonds8

About methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11123056) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11123056
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H29NO3/c1-22(2)29(32)30(27-11-7-10-25(20-27)18-19-28(31)33-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3/b13-12+,19-18+
InChIKeySFCGQQQQOJUVBT-JXNIZTFNSA-N
XLogP6.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11123056) is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is SFCGQQQQOJUVBT-JXNIZTFNSA-N. The full InChI is InChI=1S/C29H29NO3/c1-22(2)29(32)30(27-11-7-10-25(20-27)18-19-28(31)33-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3/b13-12+,19-18+.
What are the key properties of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 439.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11123056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).