1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene

C14H13ClO3 — CID 14626976

IUPAC1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1cc(COC)cc(Cl)c1OCC#C
InChIInChI=1S/C14H13ClO3/c1-4-6-17-13-9-11(10-16-3)8-12(15)14(13)18-7-5-2/h1-2,8-9H,6-7,10H2,3H3
InChIKeyJPLOYHZGYFUDNP-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.51
Rot. Bonds6

About 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene

1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene (PubChem CID 14626976) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene
PubChem CID14626976
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1cc(COC)cc(Cl)c1OCC#C
InChIInChI=1S/C14H13ClO3/c1-4-6-17-13-9-11(10-16-3)8-12(15)14(13)18-7-5-2/h1-2,8-9H,6-7,10H2,3H3
InChIKeyJPLOYHZGYFUDNP-UHFFFAOYSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-chloro-4,5-bis(prop-2-ynoxy)phenyl]methoxy]methanediimine
CID 140998523
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene
CID 86080637
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 168529155
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
CID 60878171
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126145594
(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421
1-chloro-5-(chloromethyl)-2-[(3,5-dimethylphenyl)methoxy]-3-methoxybenzene
CID 63536847

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene?
The IUPAC name of 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene (CID 14626976) is 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene.
What is the SMILES notation for 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene?
The canonical SMILES for 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene is C#CCOc1cc(COC)cc(Cl)c1OCC#C.
What is the InChIKey of 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene?
The InChIKey is JPLOYHZGYFUDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-4-6-17-13-9-11(10-16-3)8-12(15)14(13)18-7-5-2/h1-2,8-9H,6-7,10H2,3H3.
What are the key properties of 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene?
1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene has a molecular weight of 264.71 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(methoxymethyl)-2,3-bis(prop-2-ynoxy)benzene is sourced from PubChem (CID 14626976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).