3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid

C24H21NO6 — CID 139998737

IUPAC3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O)c(Cc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C24H21NO6/c1-15-10-20(25(29)30)11-16(2)24(15)31-21-7-8-22(26)19(14-21)13-18-5-3-4-17(12-18)6-9-23(27)28/h3-12,14,26H,13H2,1-2H3,(H,27,28)
InChIKeyFKTVLXKSTLVOBY-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.40
Rot. Bonds7

About 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid

3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid (PubChem CID 139998737) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid
PubChem CID139998737
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O)c(Cc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C24H21NO6/c1-15-10-20(25(29)30)11-16(2)24(15)31-21-7-8-22(26)19(14-21)13-18-5-3-4-17(12-18)6-9-23(27)28/h3-12,14,26H,13H2,1-2H3,(H,27,28)
InChIKeyFKTVLXKSTLVOBY-UHFFFAOYSA-N
XLogP5.40
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 141126761
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
5-(2-chloro-6-methyl-4-nitrophenoxy)-2-hydroxybenzaldehyde
CID 18614284
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid (CID 139998737) is 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid is Cc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O)c(Cc2cccc(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FKTVLXKSTLVOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-15-10-20(25(29)30)11-16(2)24(15)31-21-7-8-22(26)19(14-21)13-18-5-3-4-17(12-18)6-9-23(27)28/h3-12,14,26H,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid?
3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 419.43 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2,6-dimethyl-4-nitrophenoxy)-2-hydroxyphenyl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139998737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).