[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate

C21H17ClO4 — CID 151242428

IUPAC[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(Oc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17ClO4/c22-21(23)26-20-12-10-19(11-13-20)25-18-8-6-17(7-9-18)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyNQPGGCYZDXVJRZ-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.84
Rot. Bonds7

About [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate

[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate (PubChem CID 151242428) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate.

Molecular Properties

Compound Name[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate
PubChem CID151242428
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(Oc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17ClO4/c22-21(23)26-20-12-10-19(11-13-20)25-18-8-6-17(7-9-18)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyNQPGGCYZDXVJRZ-UHFFFAOYSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
N'-(4-chlorobenzoyl)-4-(2-phenylethoxy)benzohydrazide
CID 4956611
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate?
The IUPAC name of [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate (CID 151242428) is [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate.
What is the SMILES notation for [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate?
The canonical SMILES for [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate is O=C(Cl)Oc1ccc(Oc2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate?
The InChIKey is NQPGGCYZDXVJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO4/c22-21(23)26-20-12-10-19(11-13-20)25-18-8-6-17(7-9-18)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2.
What are the key properties of [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate?
[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate has a molecular weight of 368.82 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate is sourced from PubChem (CID 151242428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).