1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone

C21H25NO6 — CID 19852001

IUPAC1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCOc2ccc([N+](=O)[O-])c(C)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H25NO6/c1-4-6-18-20(10-8-17(15(3)23)21(18)24)28-12-5-11-27-16-7-9-19(22(25)26)14(2)13-16/h7-10,13,24H,4-6,11-12H2,1-3H3
InChIKeyZJKPQWXLINLTJR-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.61
Rot. Bonds10

About 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone (PubChem CID 19852001) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
PubChem CID19852001
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCOc2ccc([N+](=O)[O-])c(C)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H25NO6/c1-4-6-18-20(10-8-17(15(3)23)21(18)24)28-12-5-11-27-16-7-9-19(22(25)26)14(2)13-16/h7-10,13,24H,4-6,11-12H2,1-3H3
InChIKeyZJKPQWXLINLTJR-UHFFFAOYSA-N
XLogP4.61
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
CID 13019334
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 14329727
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 14329761

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone (CID 19852001) is 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone is CCCc1c(OCCCOc2ccc([N+](=O)[O-])c(C)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The InChIKey is ZJKPQWXLINLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-6-18-20(10-8-17(15(3)23)21(18)24)28-12-5-11-27-16-7-9-19(22(25)26)14(2)13-16/h7-10,13,24H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone has a molecular weight of 387.43 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone is sourced from PubChem (CID 19852001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).