2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene

C10H8Cl2O — CID 60801453

IUPAC2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
SMILESCOc1ccc(C#CCCl)cc1Cl
InChIInChI=1S/C10H8Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,6H2,1H3
InChIKeyIBZGVPYOWLSSJO-UHFFFAOYSA-N
MW215.08 g/mol
LogP2.94
Rot. Bonds1

About 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene

2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene (PubChem CID 60801453) has the molecular formula C10H8Cl2O and a molecular weight of 215.08 g/mol. Its IUPAC name is 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
PubChem CID60801453
Molecular FormulaC10H8Cl2O
Molecular Weight215.08 g/mol
Exact Mass214.00
IUPAC Name2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
SMILESCOc1ccc(C#CCCl)cc1Cl
InChIInChI=1S/C10H8Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,6H2,1H3
InChIKeyIBZGVPYOWLSSJO-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
CID 58626146
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
CID 63214720
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
CID 114675396
2-(3-chloroprop-1-ynyl)-6-(methoxymethoxy)naphthalene
CID 65364529
(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
CID 117033706
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene?
The IUPAC name of 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene (CID 60801453) is 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene is COc1ccc(C#CCCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene?
The InChIKey is IBZGVPYOWLSSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,6H2,1H3.
What are the key properties of 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene?
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene has a molecular weight of 215.08 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene is sourced from PubChem (CID 60801453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).