4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate

C22H22O3 — CID 155221904

IUPAC4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2c(c1)CC(c1ccccc1)=C2
InChIInChI=1S/C22H22O3/c1-2-22(23)25-13-7-6-12-24-21-11-10-18-14-19(15-20(18)16-21)17-8-4-3-5-9-17/h2-5,8-11,14,16H,1,6-7,12-13,15H2
InChIKeyFYHHITYMZSQJNL-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.67
Rot. Bonds8

About 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate

4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate (PubChem CID 155221904) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
PubChem CID155221904
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2c(c1)CC(c1ccccc1)=C2
InChIInChI=1S/C22H22O3/c1-2-22(23)25-13-7-6-12-24-21-11-10-18-14-19(15-20(18)16-21)17-8-4-3-5-9-17/h2-5,8-11,14,16H,1,6-7,12-13,15H2
InChIKeyFYHHITYMZSQJNL-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(6-phenyl-7,8-dihydronaphthalen-2-yl) prop-2-enoate
CID 155221961
4-[(5-phenyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]butyl prop-2-enoate
CID 155222238
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155222302
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155221970
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propan-1-ol
CID 155222322
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate?
The IUPAC name of 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate (CID 155221904) is 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate?
The canonical SMILES for 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc2c(c1)CC(c1ccccc1)=C2.
What is the InChIKey of 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate?
The InChIKey is FYHHITYMZSQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-2-22(23)25-13-7-6-12-24-21-11-10-18-14-19(15-20(18)16-21)17-8-4-3-5-9-17/h2-5,8-11,14,16H,1,6-7,12-13,15H2.
What are the key properties of 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate?
4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate is sourced from PubChem (CID 155221904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).