[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate

C28H30NO10P — CID 121417794

IUPAC[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OCOP(=O)(O)O)c(OC)c1
InChIInChI=1S/C28H30NO10P/c1-17-22(10-18-11-25(35-3)28(26(12-18)36-4)38-16-39-40(31,32)33)21-8-7-19(34-2)13-24(21)23(17)14-27(30)29-15-20-6-5-9-37-20/h5-13H,14-16H2,1-4H3,(H,29,30)(H2,31,32,33)/b22-10-
InChIKeyFZNXIFNVSNZRLU-YVNNLAQVSA-N
MW571.52 g/mol
LogP4.79
Rot. Bonds12

About [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate

[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate (PubChem CID 121417794) has the molecular formula C28H30NO10P and a molecular weight of 571.52 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate
PubChem CID121417794
Molecular FormulaC28H30NO10P
Molecular Weight571.52 g/mol
Exact Mass571.16
IUPAC Name[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OCOP(=O)(O)O)c(OC)c1
InChIInChI=1S/C28H30NO10P/c1-17-22(10-18-11-25(35-3)28(26(12-18)36-4)38-16-39-40(31,32)33)21-8-7-19(34-2)13-24(21)23(17)14-27(30)29-15-20-6-5-9-37-20/h5-13H,14-16H2,1-4H3,(H,29,30)(H2,31,32,33)/b22-10-
InChIKeyFZNXIFNVSNZRLU-YVNNLAQVSA-N
XLogP4.79
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate with MolForge

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Related Compounds

[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175053323
2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121393630
2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121423183
2-(dimethylamino)ethyl 2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate
CID 151582841
2-[(3Z)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121417937
[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175054234
[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
CID 163852326
[4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate
CID 139505517
2-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 146478022
N-(furan-2-ylmethyl)-2-[3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-2-imidazol-1-ylacetamide
CID 140888137
[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 157078014
2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
CID 153356392

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate?
The IUPAC name of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate (CID 121417794) is [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate is COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OCOP(=O)(O)O)c(OC)c1.
What is the InChIKey of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate?
The InChIKey is FZNXIFNVSNZRLU-YVNNLAQVSA-N. The full InChI is InChI=1S/C28H30NO10P/c1-17-22(10-18-11-25(35-3)28(26(12-18)36-4)38-16-39-40(31,32)33)21-8-7-19(34-2)13-24(21)23(17)14-27(30)29-15-20-6-5-9-37-20/h5-13H,14-16H2,1-4H3,(H,29,30)(H2,31,32,33)/b22-10-.
What are the key properties of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate?
[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate has a molecular weight of 571.52 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 121417794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).