(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate

C22H17NO6 — CID 1194547

IUPAC(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17NO6/c1-15-13-18(9-12-20(15)23(26)27)22(25)29-19-10-7-17(8-11-19)21(24)28-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyZSKWMQGFMLDNSL-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.48
Rot. Bonds6

About (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate

(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate (PubChem CID 1194547) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
PubChem CID1194547
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17NO6/c1-15-13-18(9-12-20(15)23(26)27)22(25)29-19-10-7-17(8-11-19)21(24)28-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyZSKWMQGFMLDNSL-UHFFFAOYSA-N
XLogP4.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
benzyl 4-acetyloxybenzoate
CID 734064

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate?
The IUPAC name of (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate (CID 1194547) is (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate?
The canonical SMILES for (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate?
The InChIKey is ZSKWMQGFMLDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-15-13-18(9-12-20(15)23(26)27)22(25)29-19-10-7-17(8-11-19)21(24)28-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate?
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate has a molecular weight of 391.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 1194547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).