dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate

C31H30IO7P — CID 57381722

IUPACdibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
SMILESCOc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30IO7P/c1-34-28-17-16-23(14-15-26-18-27(32)31(36-3)30(20-26)35-2)19-29(28)39-40(33,37-21-24-10-6-4-7-11-24)38-22-25-12-8-5-9-13-25/h4-20H,21-22H2,1-3H3/b15-14-
InChIKeyHNKITBXRFQQPTL-PFONDFGASA-N
MW672.45 g/mol
LogP8.41
Rot. Bonds13

About dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate

dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate (PubChem CID 57381722) has the molecular formula C31H30IO7P and a molecular weight of 672.45 g/mol. Its IUPAC name is dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate.

Molecular Properties

Compound Namedibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
PubChem CID57381722
Molecular FormulaC31H30IO7P
Molecular Weight672.45 g/mol
Exact Mass672.08
IUPAC Namedibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
SMILESCOc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30IO7P/c1-34-28-17-16-23(14-15-26-18-27(32)31(36-3)30(20-26)35-2)19-29(28)39-40(33,37-21-24-10-6-4-7-11-24)38-22-25-12-8-5-9-13-25/h4-20H,21-22H2,1-3H3/b15-14-
InChIKeyHNKITBXRFQQPTL-PFONDFGASA-N
XLogP8.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.45
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [5-[(Z)-2-(3-fluoro-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
CID 11577721
dibenzyl hydrogen phosphite;dibenzyl [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 91462583
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
CID 57382618
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
5-[(E)-2-(4-ethoxy-3-phenylmethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 166666310
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
N-hydroxy-4-[[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]methyl]benzamide
CID 175347350
tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane
CID 87610939
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901

Frequently Asked Questions

What is the IUPAC name of dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate?
The IUPAC name of dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate (CID 57381722) is dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate.
What is the SMILES notation for dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate?
The canonical SMILES for dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate is COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate?
The InChIKey is HNKITBXRFQQPTL-PFONDFGASA-N. The full InChI is InChI=1S/C31H30IO7P/c1-34-28-17-16-23(14-15-26-18-27(32)31(36-3)30(20-26)35-2)19-29(28)39-40(33,37-21-24-10-6-4-7-11-24)38-22-25-12-8-5-9-13-25/h4-20H,21-22H2,1-3H3/b15-14-.
What are the key properties of dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate?
dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate has a molecular weight of 672.45 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate is sourced from PubChem (CID 57381722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).