prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate

C18H16O4 — CID 91681830

IUPACprop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C18H16O4/c1-3-11-21-18(19)15-9-10-16(17(12-15)20-2)22-13-14-7-5-4-6-8-14/h1,4-10,12H,11,13H2,2H3
InChIKeyHWAAXYJQADAJKD-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.06
Rot. Bonds6

About prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate

prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 91681830) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID91681830
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Nameprop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C18H16O4/c1-3-11-21-18(19)15-9-10-16(17(12-15)20-2)22-13-14-7-5-4-6-8-14/h1,4-10,12H,11,13H2,2H3
InChIKeyHWAAXYJQADAJKD-UHFFFAOYSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate (CID 91681830) is prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate is C#CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is HWAAXYJQADAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-3-11-21-18(19)15-9-10-16(17(12-15)20-2)22-13-14-7-5-4-6-8-14/h1,4-10,12H,11,13H2,2H3.
What are the key properties of prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate?
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 296.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 91681830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).