3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol

C26H24N2O4 — CID 132592679

IUPAC3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
SMILESCOc1ccc(C(CC(O)c2ccc3ccccc3c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-32-24-14-8-19(9-15-24)25(27-22-10-12-23(13-11-22)28(30)31)17-26(29)21-7-6-18-4-2-3-5-20(18)16-21/h2-16,25-27,29H,17H2,1H3
InChIKeyBGMHIFLKSVUQAM-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.03
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol

3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol (PubChem CID 132592679) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
PubChem CID132592679
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
SMILESCOc1ccc(C(CC(O)c2ccc3ccccc3c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-32-24-14-8-19(9-15-24)25(27-22-10-12-23(13-11-22)28(30)31)17-26(29)21-7-6-18-4-2-3-5-20(18)16-21/h2-16,25-27,29H,17H2,1H3
InChIKeyBGMHIFLKSVUQAM-UHFFFAOYSA-N
XLogP6.03
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.03
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-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591782
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
3-(4-fluoroanilino)-1-naphthalen-2-yl-3-phenylpropan-1-ol
CID 132592638
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
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
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol?
The IUPAC name of 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol (CID 132592679) is 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol is COc1ccc(C(CC(O)c2ccc3ccccc3c2)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol?
The InChIKey is BGMHIFLKSVUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-32-24-14-8-19(9-15-24)25(27-22-10-12-23(13-11-22)28(30)31)17-26(29)21-7-6-18-4-2-3-5-20(18)16-21/h2-16,25-27,29H,17H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol?
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol has a molecular weight of 428.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol is sourced from PubChem (CID 132592679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).