[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate

C18H22NO13P3 — CID 58446603

IUPAC[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate
SMILESCc1cc(/C=C/C(=O)NCCc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)ccc1OP(=O)(O)O
InChIInChI=1S/C18H22NO13P3/c1-12-10-13(2-5-15(12)30-33(21,22)23)4-7-18(20)19-9-8-14-3-6-16(31-34(24,25)26)17(11-14)32-35(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/b7-4+
InChIKeyUVLBGSYMYGYEPK-QPJJXVBHSA-N
MW553.29 g/mol
LogP1.78
Rot. Bonds11

About [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate

[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate (PubChem CID 58446603) has the molecular formula C18H22NO13P3 and a molecular weight of 553.29 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate
PubChem CID58446603
Molecular FormulaC18H22NO13P3
Molecular Weight553.29 g/mol
Exact Mass553.03
IUPAC Name[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate
SMILESCc1cc(/C=C/C(=O)NCCc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)ccc1OP(=O)(O)O
InChIInChI=1S/C18H22NO13P3/c1-12-10-13(2-5-15(12)30-33(21,22)23)4-7-18(20)19-9-8-14-3-6-16(31-34(24,25)26)17(11-14)32-35(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/b7-4+
InChIKeyUVLBGSYMYGYEPK-QPJJXVBHSA-N
XLogP1.78
TPSA229.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.29
LogP ≤ 51.78
H-Bond Donors ≤ 57
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

[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
CID 58348856
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-3-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 31254061
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate?
The IUPAC name of [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate (CID 58446603) is [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate is Cc1cc(/C=C/C(=O)NCCc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)ccc1OP(=O)(O)O.
What is the InChIKey of [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate?
The InChIKey is UVLBGSYMYGYEPK-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H22NO13P3/c1-12-10-13(2-5-15(12)30-33(21,22)23)4-7-18(20)19-9-8-14-3-6-16(31-34(24,25)26)17(11-14)32-35(27,28)29/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/b7-4+.
What are the key properties of [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate?
[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate has a molecular weight of 553.29 g/mol, XLogP of 1.78, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 58446603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).