4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid

C20H20ClNO8 — CID 166665821

IUPAC4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
SMILESCOC(OC)C1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCOc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClNO8/c1-27-19(28-2)20(7-8-29-17-10-13(21)4-5-14(17)20)11-30-16-6-3-12(18(23)24)9-15(16)22(25)26/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyLQFOEYWKFKYXCZ-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.66
Rot. Bonds8

About 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid

4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid (PubChem CID 166665821) has the molecular formula C20H20ClNO8 and a molecular weight of 437.83 g/mol. Its IUPAC name is 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
PubChem CID166665821
Molecular FormulaC20H20ClNO8
Molecular Weight437.83 g/mol
Exact Mass437.09
IUPAC Name4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
SMILESCOC(OC)C1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCOc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClNO8/c1-27-19(28-2)20(7-8-29-17-10-13(21)4-5-14(17)20)11-30-16-6-3-12(18(23)24)9-15(16)22(25)26/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyLQFOEYWKFKYXCZ-UHFFFAOYSA-N
XLogP3.66
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid?
The IUPAC name of 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid (CID 166665821) is 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid is COC(OC)C1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCOc2cc(Cl)ccc21.
What is the InChIKey of 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid?
The InChIKey is LQFOEYWKFKYXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO8/c1-27-19(28-2)20(7-8-29-17-10-13(21)4-5-14(17)20)11-30-16-6-3-12(18(23)24)9-15(16)22(25)26/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid?
4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid has a molecular weight of 437.83 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 166665821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).