3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid

C32H28N2O13 — CID 88684809

IUPAC3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
SMILESCOc1ccc(Cc2ccc(Oc3ccc(Cc4ccc(OC)c(OC)c4)c(C(=O)O)c3[N+](=O)[O-])c([N+](=O)[O-])c2C(=O)O)cc1OC
InChIInChI=1S/C32H28N2O13/c1-43-21-9-5-17(15-25(21)45-3)13-19-7-11-23(29(33(39)40)27(19)31(35)36)47-24-12-8-20(28(32(37)38)30(24)34(41)42)14-18-6-10-22(44-2)26(16-18)46-4/h5-12,15-16H,13-14H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQJKBNUCOEWPZCP-UHFFFAOYSA-N
MW648.58 g/mol
LogP5.91
Rot. Bonds14

About 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid

3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid (PubChem CID 88684809) has the molecular formula C32H28N2O13 and a molecular weight of 648.58 g/mol. Its IUPAC name is 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
PubChem CID88684809
Molecular FormulaC32H28N2O13
Molecular Weight648.58 g/mol
Exact Mass648.16
IUPAC Name3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
SMILESCOc1ccc(Cc2ccc(Oc3ccc(Cc4ccc(OC)c(OC)c4)c(C(=O)O)c3[N+](=O)[O-])c([N+](=O)[O-])c2C(=O)O)cc1OC
InChIInChI=1S/C32H28N2O13/c1-43-21-9-5-17(15-25(21)45-3)13-19-7-11-23(29(33(39)40)27(19)31(35)36)47-24-12-8-20(28(32(37)38)30(24)34(41)42)14-18-6-10-22(44-2)26(16-18)46-4/h5-12,15-16H,13-14H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQJKBNUCOEWPZCP-UHFFFAOYSA-N
XLogP5.91
TPSA207.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
4-methoxy-3-nitrophthalic acid
CID 22663212
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid
CID 174985908
2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid
CID 123669554
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82369380

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid (CID 88684809) is 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid is COc1ccc(Cc2ccc(Oc3ccc(Cc4ccc(OC)c(OC)c4)c(C(=O)O)c3[N+](=O)[O-])c([N+](=O)[O-])c2C(=O)O)cc1OC.
What is the InChIKey of 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid?
The InChIKey is QJKBNUCOEWPZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O13/c1-43-21-9-5-17(15-25(21)45-3)13-19-7-11-23(29(33(39)40)27(19)31(35)36)47-24-12-8-20(28(32(37)38)30(24)34(41)42)14-18-6-10-22(44-2)26(16-18)46-4/h5-12,15-16H,13-14H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid?
3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid has a molecular weight of 648.58 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid is sourced from PubChem (CID 88684809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).