4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide

C23H19ClN2O5 — CID 18227092

IUPAC4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O5/c1-30-22-12-16(23(27)25-18-8-5-14-3-2-4-15(14)11-18)6-9-21(22)31-20-10-7-17(24)13-19(20)26(28)29/h5-13H,2-4H2,1H3,(H,25,27)
InChIKeyKQXGTWAZAAIDDQ-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.79
Rot. Bonds6

About 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide

4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide (PubChem CID 18227092) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide
PubChem CID18227092
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O5/c1-30-22-12-16(23(27)25-18-8-5-14-3-2-4-15(14)11-18)6-9-21(22)31-20-10-7-17(24)13-19(20)26(28)29/h5-13H,2-4H2,1H3,(H,25,27)
InChIKeyKQXGTWAZAAIDDQ-UHFFFAOYSA-N
XLogP5.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
CID 24659284
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide (CID 18227092) is 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide is COc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide?
The InChIKey is KQXGTWAZAAIDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-30-22-12-16(23(27)25-18-8-5-14-3-2-4-15(14)11-18)6-9-21(22)31-20-10-7-17(24)13-19(20)26(28)29/h5-13H,2-4H2,1H3,(H,25,27).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide?
4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide has a molecular weight of 438.87 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide is sourced from PubChem (CID 18227092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).