(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one

C18H17N3O2 — CID 71485329

IUPAC(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one
SMILESCOc1ccccc1/C=C(/CCN=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-15(17)13-16(11-12-20-21-19)18(22)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b16-13-
InChIKeyDAYPUJPGHFGSLD-SSZFMOIBSA-N
MW307.35 g/mol
LogP4.66
Rot. Bonds7

About (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one

(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one (PubChem CID 71485329) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one
PubChem CID71485329
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one
SMILESCOc1ccccc1/C=C(/CCN=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-15(17)13-16(11-12-20-21-19)18(22)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b16-13-
InChIKeyDAYPUJPGHFGSLD-SSZFMOIBSA-N
XLogP4.66
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one
CID 71484859
(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one
CID 71485331
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
1-(2-azidoethyl)-3-(2-methoxyphenyl)urea
CID 61342696
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
1-(azidomethyl)-2-methoxybenzene
CID 11263685
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one?
The IUPAC name of (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one (CID 71485329) is (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one.
What is the SMILES notation for (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one?
The canonical SMILES for (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one is COc1ccccc1/C=C(/CCN=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one?
The InChIKey is DAYPUJPGHFGSLD-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-15(17)13-16(11-12-20-21-19)18(22)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b16-13-.
What are the key properties of (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one?
(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one has a molecular weight of 307.35 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one is sourced from PubChem (CID 71485329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).