4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol

C29H31N4O7P — CID 135939745

IUPAC4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol
SMILESCCOP(=O)(/C=C/c1cc(OC)c(O)c(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1)OCC
InChIInChI=1S/C29H31N4O7P/c1-5-39-41(36,40-6-2)12-11-19-13-23(27(34)25(15-19)37-3)24-14-20(16-26(38-4)28(24)35)17-30-32-29-22-10-8-7-9-21(22)18-31-33-29/h7-18,34-35H,5-6H2,1-4H3,(H,32,33)/b12-11+,30-17+
InChIKeyLCBPKCRASMWMMS-JCZFOHFMSA-N
MW578.56 g/mol
LogP6.41
Rot. Bonds12

About 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol

4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol (PubChem CID 135939745) has the molecular formula C29H31N4O7P and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol
PubChem CID135939745
Molecular FormulaC29H31N4O7P
Molecular Weight578.56 g/mol
Exact Mass578.19
IUPAC Name4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol
SMILESCCOP(=O)(/C=C/c1cc(OC)c(O)c(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1)OCC
InChIInChI=1S/C29H31N4O7P/c1-5-39-41(36,40-6-2)12-11-19-13-23(27(34)25(15-19)37-3)24-14-20(16-26(38-4)28(24)35)17-30-32-29-22-10-8-7-9-21(22)18-31-33-29/h7-18,34-35H,5-6H2,1-4H3,(H,32,33)/b12-11+,30-17+
InChIKeyLCBPKCRASMWMMS-JCZFOHFMSA-N
XLogP6.41
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
CID 135939746
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6413560
2-methoxy-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193
5-[(E)-2-diethoxyphosphorylethenyl]-1,2,3-trimethoxybenzene
CID 101023826
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285
2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
5-[(phthalazin-1-ylhydrazinylidene)methyl]benzene-1,2,4-triol
CID 140599283
N-[(Z)-(4-chlorophenyl)methylideneamino]phthalazin-1-amine
CID 6111828

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol (CID 135939745) is 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol is CCOP(=O)(/C=C/c1cc(OC)c(O)c(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1)OCC.
What is the InChIKey of 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol?
The InChIKey is LCBPKCRASMWMMS-JCZFOHFMSA-N. The full InChI is InChI=1S/C29H31N4O7P/c1-5-39-41(36,40-6-2)12-11-19-13-23(27(34)25(15-19)37-3)24-14-20(16-26(38-4)28(24)35)17-30-32-29-22-10-8-7-9-21(22)18-31-33-29/h7-18,34-35H,5-6H2,1-4H3,(H,32,33)/b12-11+,30-17+.
What are the key properties of 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol?
4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol has a molecular weight of 578.56 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol is sourced from PubChem (CID 135939745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).