methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C27H24NO3P — CID 171984511

IUPACmethyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)o1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24NO3P/c1-21-18-19-22(31-21)20-26(27(29)30-2)28-32(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20H,1-2H3/b26-20+
InChIKeyXICAMWXORPAOFM-LHLOQNFPSA-N
MW441.47 g/mol
LogP5.28
Rot. Bonds6

About methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 171984511) has the molecular formula C27H24NO3P and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID171984511
Molecular FormulaC27H24NO3P
Molecular Weight441.47 g/mol
Exact Mass441.15
IUPAC Namemethyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)o1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24NO3P/c1-21-18-19-22(31-21)20-26(27(29)30-2)28-32(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20H,1-2H3/b26-20+
InChIKeyXICAMWXORPAOFM-LHLOQNFPSA-N
XLogP5.28
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.28
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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Related Compounds

methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063
1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea
CID 177430726
N-[(5-methylfuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 913599
4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
CID 67485532
(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 67133424
(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 134869082
N-[(5-methylfuran-2-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 758393
(Z)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enal
CID 131388064
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 171984511) is methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is COC(=O)/C(=C\c1ccc(C)o1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is XICAMWXORPAOFM-LHLOQNFPSA-N. The full InChI is InChI=1S/C27H24NO3P/c1-21-18-19-22(31-21)20-26(27(29)30-2)28-32(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20H,1-2H3/b26-20+.
What are the key properties of methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 441.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 171984511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).