1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol

C22H22N2O4 — CID 132591699

IUPAC1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h2-14,21-23,25H,15H2,1H3
InChIKeyINGKTKILDGABHA-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.88
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol

1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol (PubChem CID 132591699) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
PubChem CID132591699
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h2-14,21-23,25H,15H2,1H3
InChIKeyINGKTKILDGABHA-UHFFFAOYSA-N
XLogP4.88
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
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

1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591782
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol (CID 132591699) is 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol is COc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The InChIKey is INGKTKILDGABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-20-13-7-17(8-14-20)22(25)15-21(16-5-3-2-4-6-16)23-18-9-11-19(12-10-18)24(26)27/h2-14,21-23,25H,15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol has a molecular weight of 378.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol is sourced from PubChem (CID 132591699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).