[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate

C19H21O9P — CID 10151116

IUPAC[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C19H21O9P/c1-24-15-8-6-12(9-16(15)28-29(21,22)23)5-7-14(20)13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3,(H2,21,22,23)/b7-5+
InChIKeyNCFDXBSCWSPYMQ-FNORWQNLSA-N
MW424.34 g/mol
LogP3.09
Rot. Bonds9

About [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate

[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate (PubChem CID 10151116) has the molecular formula C19H21O9P and a molecular weight of 424.34 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
PubChem CID10151116
Molecular FormulaC19H21O9P
Molecular Weight424.34 g/mol
Exact Mass424.09
IUPAC Name[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
InChIInChI=1S/C19H21O9P/c1-24-15-8-6-12(9-16(15)28-29(21,22)23)5-7-14(20)13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3,(H2,21,22,23)/b7-5+
InChIKeyNCFDXBSCWSPYMQ-FNORWQNLSA-N
XLogP3.09
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate (CID 10151116) is [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate is COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.
What is the InChIKey of [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate?
The InChIKey is NCFDXBSCWSPYMQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21O9P/c1-24-15-8-6-12(9-16(15)28-29(21,22)23)5-7-14(20)13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3,(H2,21,22,23)/b7-5+.
What are the key properties of [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate has a molecular weight of 424.34 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10151116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).