1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate

C19H20N2O4 — CID 73099147

IUPAC1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H20N2O4/c20-21-11-19(22)25-18(14-23-12-16-7-3-1-4-8-16)15-24-13-17-9-5-2-6-10-17/h1-11,18H,12-15H2
InChIKeyBBAAYUAJKYDSTC-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.63
Rot. Bonds10

About 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate

1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate (PubChem CID 73099147) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate.

Molecular Properties

Compound Name1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate
PubChem CID73099147
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H20N2O4/c20-21-11-19(22)25-18(14-23-12-16-7-3-1-4-8-16)15-24-13-17-9-5-2-6-10-17/h1-11,18H,12-15H2
InChIKeyBBAAYUAJKYDSTC-UHFFFAOYSA-N
XLogP2.63
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Benzyl diazoacetate
CID 53945932
[(2R,3S,6R)-3-acetyloxy-6-[2-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9556094
[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758404
[(2S,3S,6R)-3-acetyloxy-6-[2-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758484
Diazomalonic Acid, Dibenzyl Ester
CID 53776438
methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate
CID 16758516
1-(4-Fluorophenyl)ethyl 2-diazoacetate
CID 175314451
(2-Fluorophenyl)methyl 2-diazoacetate
CID 176914167
[(2R,3S,6R)-3-acetyloxy-6-[2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636775
1,3-Bis(benzyloxy)propan-2-yl acetate
CID 15656534
(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 14408987
[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate
CID 102003320

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate?
The IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate (CID 73099147) is 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate.
What is the SMILES notation for 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate?
The canonical SMILES for 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate is [N-]=[N+]=CC(=O)OC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate?
The InChIKey is BBAAYUAJKYDSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c20-21-11-19(22)25-18(14-23-12-16-7-3-1-4-8-16)15-24-13-17-9-5-2-6-10-17/h1-11,18H,12-15H2.
What are the key properties of 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate?
1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate has a molecular weight of 340.38 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylmethoxy)propan-2-yl 2-diazoacetate is sourced from PubChem (CID 73099147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).