1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene

C19H19ClO — CID 114334344

IUPAC1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
SMILESClCC#Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H19ClO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15H2
InChIKeyROZKUQXVCAAAMW-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.68
Rot. Bonds6

About 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene

1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene (PubChem CID 114334344) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
PubChem CID114334344
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
SMILESClCC#Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H19ClO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15H2
InChIKeyROZKUQXVCAAAMW-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-(6-phenylhexoxy)phenol
CID 54079626
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493662

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene (CID 114334344) is 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene is ClCC#Cc1cccc(OCCCCc2ccccc2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene?
The InChIKey is ROZKUQXVCAAAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene has a molecular weight of 298.81 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene is sourced from PubChem (CID 114334344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).