3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one

C18H27O5P — CID 132580177

IUPAC3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
SMILESCCCCOP(=O)(CC1COc2ccccc2C1=O)OCCCC
InChIInChI=1S/C18H27O5P/c1-3-5-11-22-24(20,23-12-6-4-2)14-15-13-21-17-10-8-7-9-16(17)18(15)19/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyAJBNAMVRBLQFGY-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.70
Rot. Bonds10

About 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one

3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one (PubChem CID 132580177) has the molecular formula C18H27O5P and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
PubChem CID132580177
Molecular FormulaC18H27O5P
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
SMILESCCCCOP(=O)(CC1COc2ccccc2C1=O)OCCCC
InChIInChI=1S/C18H27O5P/c1-3-5-11-22-24(20,23-12-6-4-2)14-15-13-21-17-10-8-7-9-16(17)18(15)19/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyAJBNAMVRBLQFGY-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
CID 164665785
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
CID 18626363
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
3-(1,3-dihydroisoindol-2-yloxymethyl)-2,3-dihydrochromen-4-one
CID 175746441
3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
CID 116698642

Frequently Asked Questions

What is the IUPAC name of 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one (CID 132580177) is 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one is CCCCOP(=O)(CC1COc2ccccc2C1=O)OCCCC.
What is the InChIKey of 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one?
The InChIKey is AJBNAMVRBLQFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O5P/c1-3-5-11-22-24(20,23-12-6-4-2)14-15-13-21-17-10-8-7-9-16(17)18(15)19/h7-10,15H,3-6,11-14H2,1-2H3.
What are the key properties of 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one?
3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one has a molecular weight of 354.38 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 132580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).