4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene

C32H27ClN2O6 — CID 161337869

IUPAC4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene
SMILESNc1cc(OCc2ccccc2)ccc1Oc1ccc(O)cc1.O=[N+]([O-])c1cc(OCc2ccccc2)ccc1Cl
InChIInChI=1S/C19H17NO3.C13H10ClNO3/c20-18-12-17(22-13-14-4-2-1-3-5-14)10-11-19(18)23-16-8-6-15(21)7-9-16;14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-12,21H,13,20H2;1-8H,9H2
InChIKeyVMGUAQOAPCDKAI-UHFFFAOYSA-N
MW571.03 g/mol
LogP8.17
Rot. Bonds9

About 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene

4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene (PubChem CID 161337869) has the molecular formula C32H27ClN2O6 and a molecular weight of 571.03 g/mol. Its IUPAC name is 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene
PubChem CID161337869
Molecular FormulaC32H27ClN2O6
Molecular Weight571.03 g/mol
Exact Mass570.16
IUPAC Name4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene
SMILESNc1cc(OCc2ccccc2)ccc1Oc1ccc(O)cc1.O=[N+]([O-])c1cc(OCc2ccccc2)ccc1Cl
InChIInChI=1S/C19H17NO3.C13H10ClNO3/c20-18-12-17(22-13-14-4-2-1-3-5-14)10-11-19(18)23-16-8-6-15(21)7-9-16;14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-12,21H,13,20H2;1-8H,9H2
InChIKeyVMGUAQOAPCDKAI-UHFFFAOYSA-N
XLogP8.17
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.03
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol
CID 66808576
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
5-methoxy-2-(3-phenylmethoxyphenoxy)aniline
CID 166611417
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene?
The IUPAC name of 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene (CID 161337869) is 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene.
What is the SMILES notation for 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene?
The canonical SMILES for 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene is Nc1cc(OCc2ccccc2)ccc1Oc1ccc(O)cc1.O=[N+]([O-])c1cc(OCc2ccccc2)ccc1Cl.
What is the InChIKey of 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene?
The InChIKey is VMGUAQOAPCDKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3.C13H10ClNO3/c20-18-12-17(22-13-14-4-2-1-3-5-14)10-11-19(18)23-16-8-6-15(21)7-9-16;14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-12,21H,13,20H2;1-8H,9H2.
What are the key properties of 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene?
4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene has a molecular weight of 571.03 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene is sourced from PubChem (CID 161337869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).