3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid

C27H27NO7 — CID 118447061

IUPAC3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid
SMILESCc1c(OCc2cccc(-c3cc(C(=O)O)cc([N+](=O)[O-])c3)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C27H27NO7/c1-16-24(9-8-22(25(16)30)23(29)14-27(2,3)4)35-15-17-6-5-7-18(10-17)19-11-20(26(31)32)13-21(12-19)28(33)34/h5-13,30H,14-15H2,1-4H3,(H,31,32)
InChIKeyFEIORTJYYFOMLA-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.17
Rot. Bonds8

About 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid

3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid (PubChem CID 118447061) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid
PubChem CID118447061
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid
SMILESCc1c(OCc2cccc(-c3cc(C(=O)O)cc([N+](=O)[O-])c3)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C27H27NO7/c1-16-24(9-8-22(25(16)30)23(29)14-27(2,3)4)35-15-17-6-5-7-18(10-17)19-11-20(26(31)32)13-21(12-19)28(33)34/h5-13,30H,14-15H2,1-4H3,(H,31,32)
InChIKeyFEIORTJYYFOMLA-UHFFFAOYSA-N
XLogP6.17
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.17
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

5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 886419
7-Hydroxy-4'-nitroisoflavone
CID 7454026
(2E)-3-(3-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5834620
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
Neuraminidase-IN-5
CID 162645303
7-hydroxy-3-(4-nitrobenzoyl)-2H-chromen-2-one
CID 24762091
ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate
CID 2837572
(2E)-1-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5719419
7-Hydroxy-6-nitro-2-phenyl-chromen-4-one
CID 10755384
7-hydroxy-2-(4-nitrophenyl)-4H-chromen-4-one
CID 14791391

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid (CID 118447061) is 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid is Cc1c(OCc2cccc(-c3cc(C(=O)O)cc([N+](=O)[O-])c3)c2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid?
The InChIKey is FEIORTJYYFOMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-16-24(9-8-22(25(16)30)23(29)14-27(2,3)4)35-15-17-6-5-7-18(10-17)19-11-20(26(31)32)13-21(12-19)28(33)34/h5-13,30H,14-15H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid?
3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid has a molecular weight of 477.51 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 118447061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).