[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate

C23H18ClNO7 — CID 4537628

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H18ClNO7/c1-30-22-19(24)11-17(12-21(22)31-13-15-5-3-2-4-6-15)23(27)32-14-20(26)16-7-9-18(10-8-16)25(28)29/h2-12H,13-14H2,1H3
InChIKeyDYPVHWNWMRRMGH-UHFFFAOYSA-N
MW455.85 g/mol
LogP4.88
Rot. Bonds9

About [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate (PubChem CID 4537628) has the molecular formula C23H18ClNO7 and a molecular weight of 455.85 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
PubChem CID4537628
Molecular FormulaC23H18ClNO7
Molecular Weight455.85 g/mol
Exact Mass455.08
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H18ClNO7/c1-30-22-19(24)11-17(12-21(22)31-13-15-5-3-2-4-6-15)23(27)32-14-20(26)16-7-9-18(10-8-16)25(28)29/h2-12H,13-14H2,1H3
InChIKeyDYPVHWNWMRRMGH-UHFFFAOYSA-N
XLogP4.88
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 5034829
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
CID 126372017
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
CID 126377915
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate (CID 4537628) is [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate is COc1c(Cl)cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCc1ccccc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
The InChIKey is DYPVHWNWMRRMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO7/c1-30-22-19(24)11-17(12-21(22)31-13-15-5-3-2-4-6-15)23(27)32-14-20(26)16-7-9-18(10-8-16)25(28)29/h2-12H,13-14H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate has a molecular weight of 455.85 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 4537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).