2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene

C27H19ClO — CID 155299130

IUPAC2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene
SMILESC#Cc1cccc2ccccc12.CC#Cc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H11ClO.C12H8/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-5,7-11H,1H3;1,3-9H
InChIKeyNFXWSGDJPWQOQW-UHFFFAOYSA-N
MW394.90 g/mol
LogP7.32
Rot. Bonds2

About 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene

2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene (PubChem CID 155299130) has the molecular formula C27H19ClO and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene.

Molecular Properties

Compound Name2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene
PubChem CID155299130
Molecular FormulaC27H19ClO
Molecular Weight394.90 g/mol
Exact Mass394.11
IUPAC Name2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene
SMILESC#Cc1cccc2ccccc12.CC#Cc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H11ClO.C12H8/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-5,7-11H,1H3;1,3-9H
InChIKeyNFXWSGDJPWQOQW-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene?
The IUPAC name of 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene (CID 155299130) is 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene.
What is the SMILES notation for 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene?
The canonical SMILES for 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene is C#Cc1cccc2ccccc12.CC#Cc1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene?
The InChIKey is NFXWSGDJPWQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO.C12H8/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-5,7-11H,1H3;1,3-9H.
What are the key properties of 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene?
2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene has a molecular weight of 394.90 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-phenoxy-4-prop-1-ynylbenzene;1-ethynylnaphthalene is sourced from PubChem (CID 155299130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).