(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one

C17H17O6P — CID 100994273

IUPAC(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
SMILESCOP(=O)(OC)C1/C(=C(/C)O)C(=O)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H17O6P/c1-10(18)14-16(24(20,21-2)22-3)15-12-7-5-4-6-11(12)8-9-13(15)23-17(14)19/h4-9,16,18H,1-3H3/b14-10+
InChIKeyJOOFMWKECNJPFU-GXDHUFHOSA-N
MW348.29 g/mol
LogP4.12
Rot. Bonds3

About (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one

(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one (PubChem CID 100994273) has the molecular formula C17H17O6P and a molecular weight of 348.29 g/mol. Its IUPAC name is (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
PubChem CID100994273
Molecular FormulaC17H17O6P
Molecular Weight348.29 g/mol
Exact Mass348.08
IUPAC Name(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
SMILESCOP(=O)(OC)C1/C(=C(/C)O)C(=O)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H17O6P/c1-10(18)14-16(24(20,21-2)22-3)15-12-7-5-4-6-11(12)8-9-13(15)23-17(14)19/h4-9,16,18H,1-3H3/b14-10+
InChIKeyJOOFMWKECNJPFU-GXDHUFHOSA-N
XLogP4.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one
CID 15418526
2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
CID 70690575
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 102487535
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367
1-ethyl-2-methylidene-1H-benzo[e][1]benzofuran
CID 132583813
methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
CID 102034723
12-(2,4-dimethoxyphenyl)-9-methoxy-12H-benzo[a]xanthene
CID 45258152
1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
CID 101367290
ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
CID 12612716
1-phenyl-2,3-dihydro-1H-benzo[f]chromen-3-ol
CID 14316337
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one?
The IUPAC name of (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one (CID 100994273) is (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one.
What is the SMILES notation for (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one?
The canonical SMILES for (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one is COP(=O)(OC)C1/C(=C(/C)O)C(=O)Oc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one?
The InChIKey is JOOFMWKECNJPFU-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H17O6P/c1-10(18)14-16(24(20,21-2)22-3)15-12-7-5-4-6-11(12)8-9-13(15)23-17(14)19/h4-9,16,18H,1-3H3/b14-10+.
What are the key properties of (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one?
(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one has a molecular weight of 348.29 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 100994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).