3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid

C18H17NO6 — CID 5116102

IUPAC3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
SMILESCC(OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(C)c1ccccc1
InChIInChI=1S/C18H17NO6/c1-11(13-7-4-3-5-8-13)12(2)25-18(22)16-14(17(20)21)9-6-10-15(16)19(23)24/h3-12H,1-2H3,(H,20,21)
InChIKeyHFVPMJMEDSWEIB-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.64
Rot. Bonds6

About 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid

3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid (PubChem CID 5116102) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
PubChem CID5116102
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
SMILESCC(OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(C)c1ccccc1
InChIInChI=1S/C18H17NO6/c1-11(13-7-4-3-5-8-13)12(2)25-18(22)16-14(17(20)21)9-6-10-15(16)19(23)24/h3-12H,1-2H3,(H,20,21)
InChIKeyHFVPMJMEDSWEIB-UHFFFAOYSA-N
XLogP3.64
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.64
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

2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
CID 70569621
CID 70569621
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid
CID 87332782
benzene;2-nitrobenzoic acid
CID 19891435
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
sodium;hydride;2-nitrobenzoic acid
CID 173210089
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid (CID 5116102) is 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid is CC(OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(C)c1ccccc1.
What is the InChIKey of 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid?
The InChIKey is HFVPMJMEDSWEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(13-7-4-3-5-8-13)12(2)25-18(22)16-14(17(20)21)9-6-10-15(16)19(23)24/h3-12H,1-2H3,(H,20,21).
What are the key properties of 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid?
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 5116102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).