bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate

C44H35O8P — CID 57208190

IUPACbis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate
SMILESCOc1cc(OP(=O)(O)Oc2ccc(C(=O)C(=Cc3ccccc3)c3ccccc3)c(OC)c2)ccc1C(=O)C(=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H35O8P/c1-49-41-29-35(23-25-37(41)43(45)39(33-19-11-5-12-20-33)27-31-15-7-3-8-16-31)51-53(47,48)52-36-24-26-38(42(30-36)50-2)44(46)40(34-21-13-6-14-22-34)28-32-17-9-4-10-18-32/h3-30H,1-2H3,(H,47,48)
InChIKeyLBNBBBGPJSJRNL-UHFFFAOYSA-N
MW722.73 g/mol
LogP10.11
Rot. Bonds14

About bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate

bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate (PubChem CID 57208190) has the molecular formula C44H35O8P and a molecular weight of 722.73 g/mol. Its IUPAC name is bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate
PubChem CID57208190
Molecular FormulaC44H35O8P
Molecular Weight722.73 g/mol
Exact Mass722.21
IUPAC Namebis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate
SMILESCOc1cc(OP(=O)(O)Oc2ccc(C(=O)C(=Cc3ccccc3)c3ccccc3)c(OC)c2)ccc1C(=O)C(=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H35O8P/c1-49-41-29-35(23-25-37(41)43(45)39(33-19-11-5-12-20-33)27-31-15-7-3-8-16-31)51-53(47,48)52-36-24-26-38(42(30-36)50-2)44(46)40(34-21-13-6-14-22-34)28-32-17-9-4-10-18-32/h3-30H,1-2H3,(H,47,48)
InChIKeyLBNBBBGPJSJRNL-UHFFFAOYSA-N
XLogP10.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.73
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
CID 21436861
(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
(Z)-N-(2-methoxy-4-methylphenyl)-2,3-diphenylprop-2-enamide
CID 6140104
(E)-N-(2-methoxy-5-methylphenyl)-2,3-diphenylprop-2-enamide
CID 731540
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
3-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
CID 6270719
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
N-(5-chloro-2-methoxyphenyl)-2,3-diphenylprop-2-enamide
CID 5085648
N-(2-hydroxyethyl)-2,4-dimethoxybenzamide
CID 43389009

Frequently Asked Questions

What is the IUPAC name of bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate?
The IUPAC name of bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate (CID 57208190) is bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate?
The canonical SMILES for bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate is COc1cc(OP(=O)(O)Oc2ccc(C(=O)C(=Cc3ccccc3)c3ccccc3)c(OC)c2)ccc1C(=O)C(=Cc1ccccc1)c1ccccc1.
What is the InChIKey of bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate?
The InChIKey is LBNBBBGPJSJRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35O8P/c1-49-41-29-35(23-25-37(41)43(45)39(33-19-11-5-12-20-33)27-31-15-7-3-8-16-31)51-53(47,48)52-36-24-26-38(42(30-36)50-2)44(46)40(34-21-13-6-14-22-34)28-32-17-9-4-10-18-32/h3-30H,1-2H3,(H,47,48).
What are the key properties of bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate?
bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate has a molecular weight of 722.73 g/mol, XLogP of 10.11, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,3-diphenylprop-2-enoyl)-3-methoxyphenyl] hydrogen phosphate is sourced from PubChem (CID 57208190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).