methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate

C18H17NO5 — CID 167814083

IUPACmethyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(OCC3CC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO5/c1-23-18(20)15-8-14(9-16(10-15)19(21)22)13-4-6-17(7-5-13)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1H3
InChIKeyOGFQMTBAHYBFNP-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate

methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate (PubChem CID 167814083) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
PubChem CID167814083
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(OCC3CC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO5/c1-23-18(20)15-8-14(9-16(10-15)19(21)22)13-4-6-17(7-5-13)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1H3
InChIKeyOGFQMTBAHYBFNP-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

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CID 625971
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CID 53225450
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
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methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
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methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
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methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
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methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate (CID 167814083) is methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate is COC(=O)c1cc(-c2ccc(OCC3CC3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate?
The InChIKey is OGFQMTBAHYBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-18(20)15-8-14(9-16(10-15)19(21)22)13-4-6-17(7-5-13)24-11-12-2-3-12/h4-10,12H,2-3,11H2,1H3.
What are the key properties of methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate?
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate is sourced from PubChem (CID 167814083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).