(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate

C18H16O3 — CID 141333839

IUPAC(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
SMILESCC(C)Oc1ccc(OC(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-14(2)20-16-9-11-17(12-10-16)21-18(19)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,1-2H3
InChIKeyBAHSZJBOGWOMMP-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.43
Rot. Bonds3

About (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate

(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate (PubChem CID 141333839) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
PubChem CID141333839
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
SMILESCC(C)Oc1ccc(OC(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-14(2)20-16-9-11-17(12-10-16)21-18(19)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,1-2H3
InChIKeyBAHSZJBOGWOMMP-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
CID 139291678
(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
CID 12036893
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096
[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
CID 102572800
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
(4-propan-2-yloxyphenyl) 2,3-dimethylbutanoate
CID 68742934
butyl 3-phenylprop-2-ynoate
CID 11769566
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(2-chlorophenyl) (4-propan-2-yloxyphenyl) carbonate
CID 21467853
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
CID 122232184
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate?
The IUPAC name of (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate (CID 141333839) is (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate.
What is the SMILES notation for (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate?
The canonical SMILES for (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate is CC(C)Oc1ccc(OC(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate?
The InChIKey is BAHSZJBOGWOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-14(2)20-16-9-11-17(12-10-16)21-18(19)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,1-2H3.
What are the key properties of (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate?
(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate has a molecular weight of 280.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate is sourced from PubChem (CID 141333839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).