2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene

C20H16ClNO5 — CID 1313653

IUPAC2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
SMILESCOc1ccccc1OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C20H16ClNO5/c1-25-19-4-2-3-5-20(19)26-13-14-6-9-16(10-7-14)27-18-11-8-15(22(23)24)12-17(18)21/h2-12H,13H2,1H3
InChIKeyQVQFGTPLGYAMNP-UHFFFAOYSA-N
MW385.80 g/mol
LogP5.63
Rot. Bonds7

About 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene

2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene (PubChem CID 1313653) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
PubChem CID1313653
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
SMILESCOc1ccccc1OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C20H16ClNO5/c1-25-19-4-2-3-5-20(19)26-13-14-6-9-16(10-7-14)27-18-11-8-15(22(23)24)12-17(18)21/h2-12H,13H2,1H3
InChIKeyQVQFGTPLGYAMNP-UHFFFAOYSA-N
XLogP5.63
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.80
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 4308541
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene (CID 1313653) is 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene is COc1ccccc1OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene?
The InChIKey is QVQFGTPLGYAMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-25-19-4-2-3-5-20(19)26-13-14-6-9-16(10-7-14)27-18-11-8-15(22(23)24)12-17(18)21/h2-12H,13H2,1H3.
What are the key properties of 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene?
2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene has a molecular weight of 385.80 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene is sourced from PubChem (CID 1313653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).