3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol

C22H18ClNO4 — CID 71593102

IUPAC3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol
SMILESCc1ccc(C(O)(/C=C/c2cccc(Cl)c2)c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClNO4/c1-15-8-9-18(14-21(15)24(27)28)22(26,17-5-3-7-20(25)13-17)11-10-16-4-2-6-19(23)12-16/h2-14,25-26H,1H3/b11-10+
InChIKeyZMCHCSCMDJKHMA-ZHACJKMWSA-N
MW395.84 g/mol
LogP5.21
Rot. Bonds5

About 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol

3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol (PubChem CID 71593102) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol.

Molecular Properties

Compound Name3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol
PubChem CID71593102
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol
SMILESCc1ccc(C(O)(/C=C/c2cccc(Cl)c2)c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClNO4/c1-15-8-9-18(14-21(15)24(27)28)22(26,17-5-3-7-20(25)13-17)11-10-16-4-2-6-19(23)12-16/h2-14,25-26H,1H3/b11-10+
InChIKeyZMCHCSCMDJKHMA-ZHACJKMWSA-N
XLogP5.21
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol?
The IUPAC name of 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol (CID 71593102) is 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol.
What is the SMILES notation for 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol?
The canonical SMILES for 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol is Cc1ccc(C(O)(/C=C/c2cccc(Cl)c2)c2cccc(O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol?
The InChIKey is ZMCHCSCMDJKHMA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-15-8-9-18(14-21(15)24(27)28)22(26,17-5-3-7-20(25)13-17)11-10-16-4-2-6-19(23)12-16/h2-14,25-26H,1H3/b11-10+.
What are the key properties of 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol?
3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol has a molecular weight of 395.84 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-chlorophenyl)-1-hydroxy-1-(4-methyl-3-nitrophenyl)prop-2-enyl]phenol is sourced from PubChem (CID 71593102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).