methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate

C26H27N2O2P — CID 143138237

IUPACmethyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate
SMILESC=C(CCC)P(=Nc1ccncc1/C=C/C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N2O2P/c1-4-11-21(2)31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)28-25-18-19-27-20-22(25)16-17-26(29)30-3/h5-10,12-20H,2,4,11H2,1,3H3/b17-16+
InChIKeyAFDPSAAHGHBSFU-WUKNDPDISA-N
MW430.49 g/mol
LogP6.07
Rot. Bonds8

About methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate

methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 143138237) has the molecular formula C26H27N2O2P and a molecular weight of 430.49 g/mol. Its IUPAC name is methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate
PubChem CID143138237
Molecular FormulaC26H27N2O2P
Molecular Weight430.49 g/mol
Exact Mass430.18
IUPAC Namemethyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate
SMILESC=C(CCC)P(=Nc1ccncc1/C=C/C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N2O2P/c1-4-11-21(2)31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)28-25-18-19-27-20-22(25)16-17-26(29)30-3/h5-10,12-20H,2,4,11H2,1,3H3/b17-16+
InChIKeyAFDPSAAHGHBSFU-WUKNDPDISA-N
XLogP6.07
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate (CID 143138237) is methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate is C=C(CCC)P(=Nc1ccncc1/C=C/C(=O)OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is AFDPSAAHGHBSFU-WUKNDPDISA-N. The full InChI is InChI=1S/C26H27N2O2P/c1-4-11-21(2)31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)28-25-18-19-27-20-22(25)16-17-26(29)30-3/h5-10,12-20H,2,4,11H2,1,3H3/b17-16+.
What are the key properties of methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 430.49 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[pent-1-en-2-yl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 143138237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).