(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid

C31H28NO4P — CID 87420776

IUPAC(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid
SMILESCOc1cccc(OC)c1/C=C/C=C(/N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H28NO4P/c1-35-29-22-13-23-30(36-2)27(29)20-12-21-28(31(33)34)32-37(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,1-2H3,(H,33,34)/b20-12+,28-21+
InChIKeyKSNCQDMTTXPJTE-KYGHLIQVSA-N
MW509.54 g/mol
LogP5.86
Rot. Bonds9

About (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid

(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid (PubChem CID 87420776) has the molecular formula C31H28NO4P and a molecular weight of 509.54 g/mol. Its IUPAC name is (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid
PubChem CID87420776
Molecular FormulaC31H28NO4P
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Name(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid
SMILESCOc1cccc(OC)c1/C=C/C=C(/N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H28NO4P/c1-35-29-22-13-23-30(36-2)27(29)20-12-21-28(31(33)34)32-37(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,1-2H3,(H,33,34)/b20-12+,28-21+
InChIKeyKSNCQDMTTXPJTE-KYGHLIQVSA-N
XLogP5.86
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxyphenyl)prop-2-enal
CID 54191678
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 104816692
2-methoxyphenol;oxalic acid
CID 162319729
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
CID 126587171

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid (CID 87420776) is (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid is COc1cccc(OC)c1/C=C/C=C(/N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid?
The InChIKey is KSNCQDMTTXPJTE-KYGHLIQVSA-N. The full InChI is InChI=1S/C31H28NO4P/c1-35-29-22-13-23-30(36-2)27(29)20-12-21-28(31(33)34)32-37(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,1-2H3,(H,33,34)/b20-12+,28-21+.
What are the key properties of (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid?
(2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid has a molecular weight of 509.54 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2,6-dimethoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]penta-2,4-dienoic acid is sourced from PubChem (CID 87420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).