methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate

C13H12O3 — CID 64534380

IUPACmethyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCOc2ccccc21
InChIInChI=1S/C13H12O3/c1-15-13(14)7-6-10-8-9-16-12-5-3-2-4-11(10)12/h2-5,10H,8-9H2,1H3
InChIKeySWXNQFJJZKFRME-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.73
Rot. Bonds

About methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate

methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate (PubChem CID 64534380) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate
PubChem CID64534380
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namemethyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCOc2ccccc21
InChIInChI=1S/C13H12O3/c1-15-13(14)7-6-10-8-9-16-12-5-3-2-4-11(10)12/h2-5,10H,8-9H2,1H3
InChIKeySWXNQFJJZKFRME-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
N-(3,4-dihydro-2H-chromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 16559700
phenyl N-(3,4-dihydro-2H-chromen-4-yl)carbamate
CID 60655546
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
methyl N-[3-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]phenyl]carbamate
CID 94152568
3,5-diacetamido-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 39952245

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate (CID 64534380) is methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate is COC(=O)C#CC1CCOc2ccccc21.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate?
The InChIKey is SWXNQFJJZKFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-15-13(14)7-6-10-8-9-16-12-5-3-2-4-11(10)12/h2-5,10H,8-9H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate?
methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate has a molecular weight of 216.24 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate is sourced from PubChem (CID 64534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).