1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol

C23H24N2O5 — CID 132591721

IUPAC1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22-24,26H,15H2,1-2H3
InChIKeyWDWLSEXFZWSZHF-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.89
Rot. Bonds9

About 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol

1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol (PubChem CID 132591721) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
PubChem CID132591721
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22-24,26H,15H2,1-2H3
InChIKeyWDWLSEXFZWSZHF-UHFFFAOYSA-N
XLogP4.89
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
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-(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
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol (CID 132591721) is 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol is COc1ccc(C(O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The InChIKey is WDWLSEXFZWSZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22-24,26H,15H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol has a molecular weight of 408.45 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol is sourced from PubChem (CID 132591721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).